2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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

C21H26N10O14P2 — CID 140896820

About 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 140896820) has the molecular formula C21H26N10O14P2 and a molecular weight of 704.44 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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: 140896820
• Molecular Formula: C21H26N10O14P2
• Molecular Weight: 704.44 g/mol
• Exact Mass: 704.11
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3OCO)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O14P2/c22-15-9-16(25-3-24-15)30(4-26-9)19-11(33)12-7(42-19)1-40-47(37,38)45-14-13(39-6-32)8(2-41-46(35,36)44-12)43-20(14)31-5-27-10-17(31)28-21(23)29-18(10)34/h3-5,7-8,11-14,19-20,32-33H,1-2,6H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11?,12+,13?,14+,19-,20-/m1/s1
• InChIKey: YGPYEXZAPJWGGH-VLAIYTKCSA-N
• XLogP: -2.37
• TPSA: 338.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.44
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 140896820) is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3OCO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 YGPYEXZAPJWGGH-VLAIYTKCSA-N. The full InChI is InChI=1S/C21H26N10O14P2/c22-15-9-16(25-3-24-15)30(4-26-9)19-11(33)12-7(42-19)1-40-47(37,38)45-14-13(39-6-32)8(2-41-46(35,36)44-12)43-20(14)31-5-27-10-17(31)28-21(23)29-18(10)34/h3-5,7-8,11-14,19-20,32-33H,1-2,6H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11?,12+,13?,14+,19-,20-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 704.44 g/mol, XLogP of -2.37, 4 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 140896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).