(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol

C30H40N10O10P2S — CID 163804526

About (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol

(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol (PubChem CID 163804526) has the molecular formula C30H40N10O10P2S and a molecular weight of 794.72 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol
• PubChem CID: 163804526
• Molecular Formula: C30H40N10O10P2S
• Molecular Weight: 794.72 g/mol
• Exact Mass: 794.21
• IUPAC Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol
• SMILES: CP1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)CCCC4)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(NCC5(N)CC5)nc43)[C@H](O1)[C@@H]2O
• InChI: InChI=1S/C30H40N10O10P2S/c1-51(43)45-10-17-22(21(42)27(48-17)39-8-14-4-2-3-5-15-18(14)25(39)35-12-34-15)50-52(44,53)46-9-16-20(41)23(49-51)28(47-16)40-13-36-19-24(31)37-29(38-26(19)40)33-11-30(32)6-7-30/h8,12-13,16-17,20-23,27-28,41-42H,2-7,9-11,32H2,1H3,(H,44,53)(H3,31,33,37,38)/t16-,17-,20-,21-,22-,23-,27-,28-,51?,52?/m1/s1
• InChIKey: RAIOGFPXXKXVRK-DBTNEMFSSA-N
• XLogP: 1.01
• TPSA: 271.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.72
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol?

The IUPAC name of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol (CID 163804526) is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol.

What is the SMILES notation for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol?

The canonical SMILES for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol is CP1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)CCCC4)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(NCC5(N)CC5)nc43)[C@H](O1)[C@@H]2O.

What is the InChIKey of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol?

The InChIKey is RAIOGFPXXKXVRK-DBTNEMFSSA-N. The full InChI is InChI=1S/C30H40N10O10P2S/c1-51(43)45-10-17-22(21(42)27(48-17)39-8-14-4-2-3-5-15-18(14)25(39)35-12-34-15)50-52(44,53)46-9-16-20(41)23(49-51)28(47-16)40-13-36-19-24(31)37-29(38-26(19)40)33-11-30(32)6-7-30/h8,12-13,16-17,20-23,27-28,41-42H,2-7,9-11,32H2,1H3,(H,44,53)(H3,31,33,37,38)/t16-,17-,20-,21-,22-,23-,27-,28-,51?,52?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol?

(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol has a molecular weight of 794.72 g/mol, XLogP of 1.01, 5 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-[(1-aminocyclopropyl)methylamino]purin-9-yl]-12-hydroxy-3-methyl-3-oxo-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]octadecane-9,18-diol is sourced from PubChem (CID 163804526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).