2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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

C22H28N10O13P2 — CID 167201407

About 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 167201407) has the molecular formula C22H28N10O13P2 and a molecular weight of 702.47 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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: 167201407
• Molecular Formula: C22H28N10O13P2
• Molecular Weight: 702.47 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3CCO)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C22H28N10O13P2/c23-16-11-17(26-5-25-16)31(6-27-11)20-13(34)15-10(43-20)4-41-46(36,37)44-14-8(1-2-33)9(3-40-47(38,39)45-15)42-21(14)32-7-28-12-18(32)29-22(24)30-19(12)35/h5-10,13-15,20-21,33-34H,1-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)
• InChIKey: JKFQOODHZIJUTQ-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.47
LogP ≤ 5	-1.70
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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 167201407) is 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3CCO)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 JKFQOODHZIJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O13P2/c23-16-11-17(26-5-25-16)31(6-27-11)20-13(34)15-10(43-20)4-41-46(36,37)44-14-8(1-2-33)9(3-40-47(38,39)45-15)42-21(14)32-7-28-12-18(32)29-22(24)30-19(12)35/h5-10,13-15,20-21,33-34H,1-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35).

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 702.47 g/mol, XLogP of -1.70, 4 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 167201407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).