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

C25H29N10O10PS — CID 166937603

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

2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166937603) has the molecular formula C25H29N10O10PS and a molecular weight of 692.61 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 166937603
• Molecular Formula: C25H29N10O10PS
• Molecular Weight: 692.61 g/mol
• Exact Mass: 692.15
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4COC(=O)O[C@@H]2[C@@H]3N)c(=O)[nH]1
• InChI: InChI=1S/C25H29N10O10PS/c26-13-10-6-41-46(39,47)45-16-11(43-22(15(16)36)34-4-9-2-1-3-28-18-12(9)19(34)30-7-29-18)5-40-25(38)44-17(13)23(42-10)35-8-31-14-20(35)32-24(27)33-21(14)37/h4,7-8,10-11,13,15-17,22-23,36H,1-3,5-6,26H2,(H,39,47)(H,28,29,30)(H3,27,32,33,37)/t10-,11-,13-,15-,16-,17-,22-,23-,46?/m1/s1
• InChIKey: OTBDMPWXSOCJQP-UCVZRGRKSA-N
• XLogP: -0.86
• TPSA: 271.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.61
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
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 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166937603) is 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4COC(=O)O[C@@H]2[C@@H]3N)c(=O)[nH]1.

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

The InChIKey is OTBDMPWXSOCJQP-UCVZRGRKSA-N. The full InChI is InChI=1S/C25H29N10O10PS/c26-13-10-6-41-46(39,47)45-16-11(43-22(15(16)36)34-4-9-2-1-3-28-18-12(9)19(34)30-7-29-18)5-40-25(38)44-17(13)23(42-10)35-8-31-14-20(35)32-24(27)33-21(14)37/h4,7-8,10-11,13,15-17,22-23,36H,1-3,5-6,26H2,(H,39,47)(H,28,29,30)(H3,27,32,33,37)/t10-,11-,13-,15-,16-,17-,22-,23-,46?/m1/s1.

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

2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 692.61 g/mol, XLogP of -0.86, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 166937603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).