[(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H26N9O11P — CID 174011365

About [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174011365) has the molecular formula C21H26N9O11P and a molecular weight of 611.47 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 174011365
• Molecular Formula: C21H26N9O11P
• Molecular Weight: 611.47 g/mol
• Exact Mass: 611.15
• IUPAC Name: [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ccn2[C@@H]2OC(CO)[C@@H](O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N9O11P/c22-15-10-17(25-5-24-15)30(6-26-10)19-13(34)11(32)9(40-19)4-38-42(36,37)41-14-12(33)8(3-31)39-20(14)29-2-1-7-16(29)27-21(23)28-18(7)35/h1-2,5-6,8-9,11-14,19-20,31-34H,3-4H2,(H,36,37)(H2,22,24,25)(H3,23,27,28,35)/t8?,9-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: GKTJLJWPGUOWMX-PWCZMNSXSA-N
• XLogP: -2.90
• TPSA: 301.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	8
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 [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 174011365) is [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ccn2[C@@H]2OC(CO)[C@@H](O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is GKTJLJWPGUOWMX-PWCZMNSXSA-N. The full InChI is InChI=1S/C21H26N9O11P/c22-15-10-17(25-5-24-15)30(6-26-10)19-13(34)11(32)9(40-19)4-38-42(36,37)41-14-12(33)8(3-31)39-20(14)29-2-1-7-16(29)27-21(23)28-18(7)35/h1-2,5-6,8-9,11-14,19-20,31-34H,3-4H2,(H,36,37)(H2,22,24,25)(H3,23,27,28,35)/t8?,9-,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 611.47 g/mol, XLogP of -2.90, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174011365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).