2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one

C20H28N10O12P2 — CID 137465931

About 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one (PubChem CID 137465931) has the molecular formula C20H28N10O12P2 and a molecular weight of 662.45 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one
• PubChem CID: 137465931
• Molecular Formula: C20H28N10O12P2
• Molecular Weight: 662.45 g/mol
• Exact Mass: 662.14
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one
• SMILES: NC1=NC2C(N=CN2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6C(=O)NC(N)=NC65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)C(=O)N1
• InChI: InChI=1S/C20H28N10O12P2/c21-19-25-15-13(17(31)27-19)23-5-29(15)11-1-7-9(39-11)3-37-44(35,36)42-8-2-12(40-10(8)4-38-43(33,34)41-7)30-6-24-14-16(30)26-20(22)28-18(14)32/h5-16H,1-4H2,(H,33,34)(H,35,36)(H3,21,25,27,31)(H3,22,26,28,32)/t7-,8-,9+,10+,11+,12+,13?,14?,15?,16?/m0/s1
• InChIKey: FJENQTLEMIYEEN-GPGIUVHWSA-N
• XLogP: -3.80
• TPSA: 296.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.45
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one (CID 137465931) is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one is NC1=NC2C(N=CN2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6C(=O)NC(N)=NC65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)C(=O)N1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one?

The InChIKey is FJENQTLEMIYEEN-GPGIUVHWSA-N. The full InChI is InChI=1S/C20H28N10O12P2/c21-19-25-15-13(17(31)27-19)23-5-29(15)11-1-7-9(39-11)3-37-44(35,36)42-8-2-12(40-10(8)4-38-43(33,34)41-7)30-6-24-14-16(30)26-20(22)28-18(14)32/h5-16H,1-4H2,(H,33,34)(H,35,36)(H3,21,25,27,31)(H3,22,26,28,32)/t7-,8-,9+,10+,11+,12+,13?,14?,15?,16?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one has a molecular weight of 662.45 g/mol, XLogP of -3.80, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 137465931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).