sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate

C14H20N6NaO7P — CID 169425948

About sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate

sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate (PubChem CID 169425948) has the molecular formula C14H20N6NaO7P and a molecular weight of 438.31 g/mol. Its IUPAC name is sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 169425948
• Molecular Formula: C14H20N6NaO7P
• Molecular Weight: 438.31 g/mol
• Exact Mass: 438.10
• IUPAC Name: sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
• SMILES: C[C@]1(O)C(O)[C@@H](COP(=O)([O-])O)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21.[Na+]
• InChI: InChI=1S/C14H21N6O7P.Na/c1-14(22)9(21)7(4-26-28(23,24)25)27-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20;/h5-7,9,12,21-22H,2-4H2,1H3,(H2,23,24,25)(H3,15,17,18,19);/q;+1/p-1/t7-,9?,12-,14+;/m1./s1
• InChIKey: QOSNXDXXALIHAY-GECHQFLASA-M
• XLogP: -4.53
• TPSA: 200.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.31
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate (CID 169425948) is sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate is C[C@]1(O)C(O)[C@@H](COP(=O)([O-])O)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21.[Na+].

What is the InChIKey of sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is QOSNXDXXALIHAY-GECHQFLASA-M. The full InChI is InChI=1S/C14H21N6O7P.Na/c1-14(22)9(21)7(4-26-28(23,24)25)27-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20;/h5-7,9,12,21-22H,2-4H2,1H3,(H2,23,24,25)(H3,15,17,18,19);/q;+1/p-1/t7-,9?,12-,14+;/m1./s1.

What are the key properties of sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate?

sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 438.31 g/mol, XLogP of -4.53, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 169425948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).