(1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C21H25N9O10P2S2 — CID 175621122

About (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 175621122) has the molecular formula C21H25N9O10P2S2 and a molecular weight of 689.57 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• PubChem CID: 175621122
• Molecular Formula: C21H25N9O10P2S2
• Molecular Weight: 689.57 g/mol
• Exact Mass: 689.06
• IUPAC Name: (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ccn2[C@@H]1OC2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
• InChI: InChI=1S/C21H25N9O10P2S2/c22-16-8-1-2-29(18(8)26-5-24-16)21-15-12(31)9(37-21)3-35-41(33,43)39-14-10(4-36-42(34,44)40-15)38-20(13(14)32)30-7-28-11-17(23)25-6-27-19(11)30/h1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t9?,10-,12-,13-,14-,15-,20-,21-,41?,42?/m1/s1
• InChIKey: YNMJVZFBKWWTEE-DVSABZCFSA-N
• XLogP: 0.02
• TPSA: 259.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.57
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The IUPAC name of (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 175621122) is (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

What is the SMILES notation for (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The canonical SMILES for (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is Nc1ncnc2c1ccn2[C@@H]1OC2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O.

What is the InChIKey of (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The InChIKey is YNMJVZFBKWWTEE-DVSABZCFSA-N. The full InChI is InChI=1S/C21H25N9O10P2S2/c22-16-8-1-2-29(18(8)26-5-24-16)21-15-12(31)9(37-21)3-35-41(33,43)39-14-10(4-36-42(34,44)40-15)38-20(13(14)32)30-7-28-11-17(23)25-6-27-19(11)30/h1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t9?,10-,12-,13-,14-,15-,20-,21-,41?,42?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

(1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 689.57 g/mol, XLogP of 0.02, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 175621122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).