9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one

C27H30N7O11PS2 — CID 166937584

About 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one

9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one (PubChem CID 166937584) has the molecular formula C27H30N7O11PS2 and a molecular weight of 723.68 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
• PubChem CID: 166937584
• Molecular Formula: C27H30N7O11PS2
• Molecular Weight: 723.68 g/mol
• Exact Mass: 723.12
• IUPAC Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
• SMILES: O=C1OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)SCCC4)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](O1)[C@@H]2O
• InChI: InChI=1S/C27H30N7O11PS2/c35-4-3-32-11-31-23-19(25(32)37)30-12-34(23)26-21-20(36)16(43-26)9-41-46(39,47)45-14-6-17(42-15(14)8-40-27(38)44-21)33-7-13-2-1-5-48-24-18(13)22(33)28-10-29-24/h7,10-12,14-17,20-21,26,35-36H,1-6,8-9H2,(H,39,47)/t14-,15+,16+,17+,20+,21+,26+,46?/m0/s1
• InChIKey: OLAISLGYCYCIRL-JNGBKDGBSA-N
• XLogP: 0.77
• TPSA: 216.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one (CID 166937584) is 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one is O=C1OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)SCCC4)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](O1)[C@@H]2O.

What is the InChIKey of 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The InChIKey is OLAISLGYCYCIRL-JNGBKDGBSA-N. The full InChI is InChI=1S/C27H30N7O11PS2/c35-4-3-32-11-31-23-19(25(32)37)30-12-34(23)26-21-20(36)16(43-26)9-41-46(39,47)45-14-6-17(42-15(14)8-40-27(38)44-21)33-7-13-2-1-5-48-24-18(13)22(33)28-10-29-24/h7,10-12,14-17,20-21,26,35-36H,1-6,8-9H2,(H,39,47)/t14-,15+,16+,17+,20+,21+,26+,46?/m0/s1.

What are the key properties of 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one has a molecular weight of 723.68 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one is sourced from PubChem (CID 166937584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).