Mrv0541 02241203542D
36 39 0 0 1 0 999 V2000
9.2169 -10.5885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8299 -11.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5024 -11.0010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4944 -11.8942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6739 -11.8080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3031 -9.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 -9.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 -8.6120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9635 -8.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3225 -8.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2292 -7.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 -10.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1219 -12.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4944 -13.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9069 -12.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9069 -14.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7319 -12.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7319 -14.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1444 -13.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2839 -14.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0376 -14.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9514 -13.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1124 -15.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6644 -16.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3587 -15.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2519 -16.7854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4450 -16.6138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4850 -15.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5875 -17.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8319 -17.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0472 -16.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4341 -17.4629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.8821 -16.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -18.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8210 -18.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1444 -11.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
1 6 1 1 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
7 8 1 0 0 0 0
3 12 1 6 0 0 0
5 13 1 6 0 0 0
15 14 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
19 18 2 0 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
22 21 2 0 0 0 0
24 23 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
27 26 1 0 0 0 0
23 20 1 1 0 0 0
24 28 1 6 0 0 0
26 29 1 6 0 0 0
27 30 1 1 0 0 0
31 30 1 0 0 0 0
33 32 2 0 0 0 0
34 32 1 0 0 0 0
35 32 1 0 0 0 0
31 32 1 0 0 0 0
36 17 2 0 0 0 0
4 15 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00317
> <DATABASE_NAME>
YMDB
> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N
> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14+,15-/m1/s1
> <INCHI_KEY>
RTQMRTSPTLIIHM-ZTRAZTMKSA-N
> <FORMULA>
C15H23N5O14P2
> <MOLECULAR_WEIGHT>
559.3157
> <EXACT_MASS>
559.071673493
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
47.36369935890859
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.17
> <JCHEM_LOGP>
-4.149310210733646
> <ALOGPS_LOGS>
-1.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.3143781972709245
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8147047194117563
> <JCHEM_PKA_STRONGEST_BASIC>
5.949913710325414
> <JCHEM_POLAR_SURFACE_AREA>
290.16999999999996
> <JCHEM_REFRACTIVITY>
122.54389999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-{1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00317
> <GENERIC_NAME>
Phosphoribosyl-AMP
> <SYNONYMS>
1-(5-Phosphoribosyl)-AMP; 5-phosphoribosyl-AMP; N-(5-phospho-D-ribosyl)-AMP; N-(5'-phospho-D-ribosyl)-AMP; N1-(5-phospho-D-ribosyl)-AMP
$$$$