2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C21H26N10O13P2 — CID 159862808

About 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 159862808) has the molecular formula C21H26N10O13P2 and a molecular weight of 688.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 159862808
• Molecular Formula: C21H26N10O13P2
• Molecular Weight: 688.44 g/mol
• Exact Mass: 688.12
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@@H]4OCP(=O)(O)O[C@@H]5C(O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5OCP(=O)(O)O[C@@H]4C3O)c2n1
• InChI: InChI=1S/C21H26N10O13P2/c1-6-26-13(22)7-14(27-6)30(2-24-7)17-9(32)11-19(41-17)39-4-46(37,38)44-12-10(33)18(42-20(12)40-5-45(35,36)43-11)31-3-25-8-15(31)28-21(23)29-16(8)34/h2-3,9-12,17-20,32-33H,4-5H2,1H3,(H,35,36)(H,37,38)(H2,22,26,27)(H3,23,28,29,34)/t9?,10?,11-,12-,17-,18-,19+,20+/m1/s1
• InChIKey: PAFCJRZXJVSZOB-NCYAQREKSA-N
• XLogP: -2.03
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.44
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	7
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 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 159862808) is 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Cc1nc(N)c2ncn([C@@H]3O[C@@H]4OCP(=O)(O)O[C@@H]5C(O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5OCP(=O)(O)O[C@@H]4C3O)c2n1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is PAFCJRZXJVSZOB-NCYAQREKSA-N. The full InChI is InChI=1S/C21H26N10O13P2/c1-6-26-13(22)7-14(27-6)30(2-24-7)17-9(32)11-19(41-17)39-4-46(37,38)44-12-10(33)18(42-20(12)40-5-45(35,36)43-11)31-3-25-8-15(31)28-21(23)29-16(8)34/h2-3,9-12,17-20,32-33H,4-5H2,1H3,(H,35,36)(H,37,38)(H2,22,26,27)(H3,23,28,29,34)/t9?,10?,11-,12-,17-,18-,19+,20+/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 688.44 g/mol, XLogP of -2.03, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(6-amino-2-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 159862808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).