Mrv1652305271900082D
31 33 0 0 1 0 999 V2000
3.0698 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 0.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 0.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7267 1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 1.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 0.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -0.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -1.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.2876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6029 -0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4366 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 -1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -0.0069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 -0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 -0.0034 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -0.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 0.0034 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 -0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 0.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
5 2 1 1 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
15 17 1 1 0 0 0
16 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
6 7 2 0 0 0 0
9 12 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00744
> <DATABASE_NAME>
YMDB
> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
> <INCHI_KEY>
HAAZLUGHYHWQIW-KVQBGUIXSA-N
> <FORMULA>
C10H16N5O13P3
> <MOLECULAR_WEIGHT>
507.181
> <EXACT_MASS>
506.995745159
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
39.091797101174514
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
-3.231227985703539
> <ALOGPS_LOGS>
-1.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.534540493596073
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.028110452478031
> <JCHEM_PKA_STRONGEST_BASIC>
0.3262272999808975
> <JCHEM_POLAR_SURFACE_AREA>
274.5799999999999
> <JCHEM_REFRACTIVITY>
95.72909999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.59e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dGTP
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00744
> <GENERIC_NAME>
dGTP
> <SYNONYMS>
2-deoxyguanosine 5-triphosphate; 2'-Deoxyguanosine 5'-triphosphate; 2'-Deoxyguanosine triphosphate; deoxyguanosine 5-triphosphate; Deoxyguanosine 5'-triphosphate; deoxyguanosine triphosphate; DGT; dGTP
$$$$