[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate

C21H21N5O11P- — CID 140915636

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate (PubChem CID 140915636) has the molecular formula C21H21N5O11P- and a molecular weight of 550.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate
• PubChem CID: 140915636
• Molecular Formula: C21H21N5O11P-
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H22N5O11P/c22-18-15-19(24-8-23-18)26(9-25-15)20-17(30)16(29)13(36-20)7-35-38(33,34)37-14(28)6-5-12(27)10-3-1-2-4-11(10)21(31)32/h1-4,8-9,13,16-17,20,29-30H,5-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/p-1/t13-,16-,17-,20-/m1/s1
• InChIKey: UPMSVGLZQNTSMC-AEVYOOLXSA-M
• XLogP: -0.58
• TPSA: 249.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate (CID 140915636) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate?

The InChIKey is UPMSVGLZQNTSMC-AEVYOOLXSA-M. The full InChI is InChI=1S/C21H22N5O11P/c22-18-15-19(24-8-23-18)26(9-25-15)20-17(30)16(29)13(36-20)7-35-38(33,34)37-14(28)6-5-12(27)10-3-1-2-4-11(10)21(31)32/h1-4,8-9,13,16-17,20,29-30H,5-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/p-1/t13-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate has a molecular weight of 550.40 g/mol, XLogP of -0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate is sourced from PubChem (CID 140915636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).