2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one

C20H26N10O13P2 — CID 140966239

About 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one

2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one (PubChem CID 140966239) has the molecular formula C20H26N10O13P2 and a molecular weight of 676.43 g/mol. Its IUPAC name is 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one
• PubChem CID: 140966239
• Molecular Formula: C20H26N10O13P2
• Molecular Weight: 676.43 g/mol
• Exact Mass: 676.12
• IUPAC Name: 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@H]2COP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)(O)OC[C@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C20H26N10O13P2/c21-15-11-16(24-5-23-15)30(7-25-11)19-13(32)14-9(42-19)3-39-44(34,35)40-4-10(41-8(1-31)2-38-45(36,37)43-14)29-6-26-12-17(29)27-20(22)28-18(12)33/h5-10,13-14,19,31-32H,1-4H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t8-,9+,10+,13-,14?,19+/m0/s1
• InChIKey: OAMQQRUOHMNYOT-YMGJJCPHSA-N
• XLogP: -2.09
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.43
LogP ≤ 5	-2.09
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-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one (CID 140966239) is 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2COP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)(O)OC[C@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one?

The InChIKey is OAMQQRUOHMNYOT-YMGJJCPHSA-N. The full InChI is InChI=1S/C20H26N10O13P2/c21-15-11-16(24-5-23-15)30(7-25-11)19-13(32)14-9(42-19)3-39-44(34,35)40-4-10(41-8(1-31)2-38-45(36,37)43-14)29-6-26-12-17(29)27-20(22)28-18(12)33/h5-10,13-14,19,31-32H,1-4H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t8-,9+,10+,13-,14?,19+/m0/s1.

What are the key properties of 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one has a molecular weight of 676.43 g/mol, XLogP of -2.09, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 140966239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).