2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C40H48N20O27P4 — CID 159281239

About 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 159281239) has the molecular formula C40H48N20O27P4 and a molecular weight of 1364.83 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 159281239
• Molecular Formula: C40H48N20O27P4
• Molecular Weight: 1364.83 g/mol
• Exact Mass: 1364.19
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H]([n+]5c[nH]c6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H]([n+]5c[nH]c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O14P2.C20H24N10O13P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34;21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-6,9-12,17-18,31-32H,1-2H2,(H8,21,22,25,26,27,28,33,34,35,36,37,38);3-7,10-13,18-19,31-32H,1-2H2,(H7,21,22,23,24,27,28,33,34,35,36,37)/t5-,6-,9-,10-,11-,12-,17-,18-;6-,7-,10-,11-,12-,13-,18-,19-/m11/s1
• InChIKey: MJVKVRRRMAEBNE-FOSHCBOWSA-N
• XLogP: -7.82
• TPSA: 688.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.83
LogP ≤ 5	-7.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 159281239) is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H]([n+]5c[nH]c6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H]([n+]5c[nH]c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 MJVKVRRRMAEBNE-FOSHCBOWSA-N. The full InChI is InChI=1S/C20H24N10O14P2.C20H24N10O13P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34;21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-6,9-12,17-18,31-32H,1-2H2,(H8,21,22,25,26,27,28,33,34,35,36,37,38);3-7,10-13,18-19,31-32H,1-2H2,(H7,21,22,23,24,27,28,33,34,35,36,37)/t5-,6-,9-,10-,11-,12-,17-,18-;6-,7-,10-,11-,12-,13-,18-,19-/m11/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 1364.83 g/mol, XLogP of -7.82, 4 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-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 159281239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).