1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione

C19H23N7O14P2S — CID 166778496

IUPAC1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione
SMILESC1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)OP(=S)(O1)O)O)OO)O
InChIInChI=1S/C19H23N7O14P2S/c20-15-10-16(22-5-21-15)26(6-23-10)18-13-11(28)8(37-18)4-35-42(33,43)39-14-12(29)7(3-34-41(32,38-13)40-31)36-17(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29,31H,3-4H2,(H,33,43)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-,41?,42?/m1/s1
InChIKeyZUYHFHIISFOKMA-GFWDSSJQSA-N
MW667.40 g/mol
LogP-3.70
Rot. Bonds3

About 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 166778496) has the molecular formula C19H23N7O14P2S and a molecular weight of 667.40 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione
PubChem CID166778496
Molecular FormulaC19H23N7O14P2S
Molecular Weight667.40 g/mol
Exact Mass667.05
IUPAC Name1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione
SMILESC1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)OP(=S)(O1)O)O)OO)O
InChIInChI=1S/C19H23N7O14P2S/c20-15-10-16(22-5-21-15)26(6-23-10)18-13-11(28)8(37-18)4-35-42(33,43)39-14-12(29)7(3-34-41(32,38-13)40-31)36-17(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29,31H,3-4H2,(H,33,43)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-,41?,42?/m1/s1
InChIKeyZUYHFHIISFOKMA-GFWDSSJQSA-N
XLogP-3.70
TPSA314.00 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms43
Complexity1240

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.40
LogP ≤ 5-3.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

5'-Atp
CID 5957
5'-Adp
CID 6022
Nadh
CID 439153
NADPH
CID 5884
alpha,beta-Methylene-ATP
CID 91557
Alpha,beta-methylene adenosine 5'-diphosphate
CID 92199
Adenosine 5'-(trihydrogen diphosphate), P'-anhydride with phosphorothioic acid
CID 440317
Adenosine 3',5'-diphosphate
CID 159296
Phycoerythrin
CID 238
Inarigivir Soproxil
CID 24737742
Nadh(2-)
CID 21604869
beta,gamma-Methylene ATP
CID 91532

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione (CID 166778496) is 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione is C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)OP(=S)(O1)O)O)OO)O.
What is the InChIKey of 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?
The InChIKey is ZUYHFHIISFOKMA-GFWDSSJQSA-N. The full InChI is InChI=1S/C19H23N7O14P2S/c20-15-10-16(22-5-21-15)26(6-23-10)18-13-11(28)8(37-18)4-35-42(33,43)39-14-12(29)7(3-34-41(32,38-13)40-31)36-17(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29,31H,3-4H2,(H,33,43)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-,41?,42?/m1/s1.
What are the key properties of 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?
1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 667.40 g/mol, XLogP of -3.70, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3-hydroperoxy-11,17,18-trihydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 166778496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).