2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one

C22H28N10O11P2 — CID 174117028

About 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one

2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one (PubChem CID 174117028) has the molecular formula C22H28N10O11P2 and a molecular weight of 670.47 g/mol. Its IUPAC name is 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one
• PubChem CID: 174117028
• Molecular Formula: C22H28N10O11P2
• Molecular Weight: 670.47 g/mol
• Exact Mass: 670.14
• IUPAC Name: 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one
• SMILES: COC1COP(=O)(O)OC2C(COP(=O)(O)O[C@@H]1/C=C/n1cnc3c(=O)[nH]c(N)nc31)CC(n1cnc3c(N)ncnc31)C2O
• InChI: InChI=1S/C22H28N10O11P2/c1-39-13-6-41-45(37,38)43-17-10(4-11(16(17)33)32-9-28-14-18(23)25-7-26-19(14)32)5-40-44(35,36)42-12(13)2-3-31-8-27-15-20(31)29-22(24)30-21(15)34/h2-3,7-13,16-17,33H,4-6H2,1H3,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34)/b3-2+/t10?,11?,12-,13?,16?,17?/m1/s1
• InChIKey: GOUUMRXNKYCRFT-FHVPSFRNSA-N
• XLogP: -0.45
• TPSA: 300.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.47
LogP ≤ 5	-0.45
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-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one (CID 174117028) is 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one is COC1COP(=O)(O)OC2C(COP(=O)(O)O[C@@H]1/C=C/n1cnc3c(=O)[nH]c(N)nc31)CC(n1cnc3c(N)ncnc31)C2O.

What is the InChIKey of 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one?

The InChIKey is GOUUMRXNKYCRFT-FHVPSFRNSA-N. The full InChI is InChI=1S/C22H28N10O11P2/c1-39-13-6-41-45(37,38)43-17-10(4-11(16(17)33)32-9-28-14-18(23)25-7-26-19(14)32)5-40-44(35,36)42-12(13)2-3-31-8-27-15-20(31)29-22(24)30-21(15)34/h2-3,7-13,16-17,33H,4-6H2,1H3,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34)/b3-2+/t10?,11?,12-,13?,16?,17?/m1/s1.

What are the key properties of 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one?

2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one has a molecular weight of 670.47 g/mol, XLogP of -0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(E)-2-[(7R)-14-(6-aminopurin-9-yl)-3,9,15-trihydroxy-6-methoxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphabicyclo[10.3.0]pentadecan-7-yl]ethenyl]-1H-purin-6-one is sourced from PubChem (CID 174117028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).