2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C20H23N10O13P2- — CID 147135121

About 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 147135121) has the molecular formula C20H23N10O13P2- and a molecular weight of 673.41 g/mol. Its IUPAC name is 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 147135121
• Molecular Formula: C20H23N10O13P2-
• Molecular Weight: 673.41 g/mol
• Exact Mass: 673.09
• IUPAC Name: 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C(O)C(COP(=O)(O)OC2C3O)OC4n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-1
• InChIKey: BQZWXNITEWDGCM-UHFFFAOYSA-M
• XLogP: -2.97
• TPSA: 332.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.41
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 147135121) is 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C(O)C(COP(=O)(O)OC2C3O)OC4n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is BQZWXNITEWDGCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-1.

What are the key properties of 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 673.41 g/mol, XLogP of -2.97, 2 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 147135121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).