[(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

C13H21N4O14P3 — CID 137046122

About [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

[(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (PubChem CID 137046122) has the molecular formula C13H21N4O14P3 and a molecular weight of 550.25 g/mol. Its IUPAC name is [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
• PubChem CID: 137046122
• Molecular Formula: C13H21N4O14P3
• Molecular Weight: 550.25 g/mol
• Exact Mass: 550.03
• IUPAC Name: [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
• SMILES: CO[C@H]1C(O)[C@@H](COP(=O)(OC)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21
• InChI: InChI=1S/C13H21N4O14P3/c1-6-15-11-8(12(19)16-6)14-5-17(11)13-10(26-2)9(18)7(29-13)4-28-34(25,27-3)31-33(23,24)30-32(20,21)22/h5,7,9-10,13,18H,4H2,1-3H3,(H,23,24)(H,15,16,19)(H2,20,21,22)/t7-,9?,10+,13-,34?/m1/s1
• InChIKey: VLJQAXAGRWDHQQ-QLMNCNAJSA-N
• XLogP: -0.30
• TPSA: 251.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.25
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The IUPAC name of [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (CID 137046122) is [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.

What is the SMILES notation for [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The canonical SMILES for [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is CO[C@H]1C(O)[C@@H](COP(=O)(OC)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The InChIKey is VLJQAXAGRWDHQQ-QLMNCNAJSA-N. The full InChI is InChI=1S/C13H21N4O14P3/c1-6-15-11-8(12(19)16-6)14-5-17(11)13-10(26-2)9(18)7(29-13)4-28-34(25,27-3)31-33(23,24)30-32(20,21)22/h5,7,9-10,13,18H,4H2,1-3H3,(H,23,24)(H,15,16,19)(H2,20,21,22)/t7-,9?,10+,13-,34?/m1/s1.

What are the key properties of [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

[(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate has a molecular weight of 550.25 g/mol, XLogP of -0.30, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 137046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).