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

C25H29N7O11P2S2 — CID 163492103

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

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 163492103) has the molecular formula C25H29N7O11P2S2 and a molecular weight of 729.63 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 163492103
• Molecular Formula: C25H29N7O11P2S2
• Molecular Weight: 729.63 g/mol
• Exact Mass: 729.08
• IUPAC Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cc5c6c(ncnc64)CCCC5)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
• InChI: InChI=1S/C25H29N7O11P2S2/c33-17-13-6-38-44(36,46)42-19-14(41-24(18(19)34)31-5-11-3-1-2-4-12-15(11)21(31)27-8-26-12)7-39-45(37,47)43-20(17)25(40-13)32-10-30-16-22(32)28-9-29-23(16)35/h5,8-10,13-14,17-20,24-25,33-34H,1-4,6-7H2,(H,36,46)(H,37,47)(H,28,29,35)/t13-,14-,17-,18-,19-,20-,24-,25-,44?,45?/m1/s1
• InChIKey: CNNPYNMYQUXQQP-XLCJGTMTSA-N
• XLogP: 1.03
• TPSA: 227.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 163492103) is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cc5c6c(ncnc64)CCCC5)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O.

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

The InChIKey is CNNPYNMYQUXQQP-XLCJGTMTSA-N. The full InChI is InChI=1S/C25H29N7O11P2S2/c33-17-13-6-38-44(36,46)42-19-14(41-24(18(19)34)31-5-11-3-1-2-4-12-15(11)21(31)27-8-26-12)7-39-45(37,47)43-20(17)25(40-13)32-10-30-16-22(32)28-9-29-23(16)35/h5,8-10,13-14,17-20,24-25,33-34H,1-4,6-7H2,(H,36,46)(H,37,47)(H,28,29,35)/t13-,14-,17-,18-,19-,20-,24-,25-,44?,45?/m1/s1.

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

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 729.63 g/mol, XLogP of 1.03, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 163492103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).