[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

C21H25N10O11P — CID 137149052

About [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (PubChem CID 137149052) has the molecular formula C21H25N10O11P and a molecular weight of 624.46 g/mol. Its IUPAC name is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
• PubChem CID: 137149052
• Molecular Formula: C21H25N10O11P
• Molecular Weight: 624.46 g/mol
• Exact Mass: 624.14
• IUPAC Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2OP(=O)(O)OC[C@]23COC(C2O)[C@H](n2cnc4c(N)ncnc42)O3)c(=O)[nH]1
• InChI: InChI=1S/C21H25N10O11P/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13(34)21(41-19,2-38-12)3-39-43(36,37)42-11-10(33)7(1-32)40-18(11)31-6-27-9-16(31)28-20(23)29-17(9)35/h4-7,10-13,18-19,32-34H,1-3H2,(H,36,37)(H2,22,24,25)(H3,23,28,29,35)/t7-,10?,11?,12?,13?,18-,19-,21-/m1/s1
• InChIKey: DFMMULSPDRNXCD-VTJZGESPSA-N
• XLogP: -3.10
• TPSA: 303.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.46
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (CID 137149052) is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2OP(=O)(O)OC[C@]23COC(C2O)[C@H](n2cnc4c(N)ncnc42)O3)c(=O)[nH]1.

What is the InChIKey of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The InChIKey is DFMMULSPDRNXCD-VTJZGESPSA-N. The full InChI is InChI=1S/C21H25N10O11P/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13(34)21(41-19,2-38-12)3-39-43(36,37)42-11-10(33)7(1-32)40-18(11)31-6-27-9-16(31)28-20(23)29-17(9)35/h4-7,10-13,18-19,32-34H,1-3H2,(H,36,37)(H2,22,24,25)(H3,23,28,29,35)/t7-,10?,11?,12?,13?,18-,19-,21-/m1/s1.

What are the key properties of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate has a molecular weight of 624.46 g/mol, XLogP of -3.10, 8 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137149052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).