9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one

C21H26N10O13P2 — CID 155053129

About 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one

9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one (PubChem CID 155053129) has the molecular formula C21H26N10O13P2 and a molecular weight of 688.44 g/mol. Its IUPAC name is 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one
• PubChem CID: 155053129
• Molecular Formula: C21H26N10O13P2
• Molecular Weight: 688.44 g/mol
• Exact Mass: 688.12
• IUPAC Name: 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one
• SMILES: CNc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O13P2/c1-23-21-28-17-10(18(34)29-21)27-6-31(17)20-14-11(32)7(41-20)2-39-45(35,36)43-13-8(3-40-46(37,38)44-14)42-19(12(13)33)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-33H,2-3H2,1H3,(H,35,36)(H,37,38)(H2,22,24,25)(H2,23,28,29,34)
• InChIKey: SLTGBMKBTRKORN-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 315.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.44
LogP ≤ 5	-1.88
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 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one?

The IUPAC name of 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one (CID 155053129) is 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one.

What is the SMILES notation for 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one?

The canonical SMILES for 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one is CNc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one?

The InChIKey is SLTGBMKBTRKORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O13P2/c1-23-21-28-17-10(18(34)29-21)27-6-31(17)20-14-11(32)7(41-20)2-39-45(35,36)43-13-8(3-40-46(37,38)44-14)42-19(12(13)33)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-33H,2-3H2,1H3,(H,35,36)(H,37,38)(H2,22,24,25)(H2,23,28,29,34).

What are the key properties of 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one?

9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one has a molecular weight of 688.44 g/mol, XLogP of -1.88, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 155053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).