2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one

C10H12N5O7P — CID 57095844

About 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one

2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one (PubChem CID 57095844) has the molecular formula C10H12N5O7P and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
• PubChem CID: 57095844
• Molecular Formula: C10H12N5O7P
• Molecular Weight: 345.21 g/mol
• Exact Mass: 345.05
• IUPAC Name: 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1OP=O
• InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(19)15(10)22-23-20)12-2-14(7)9-6(18)5(17)3(1-16)21-9/h2-3,5-6,9,16-18H,1H2,(H2,11,13)/t3-,5?,6?,9-/m1/s1
• InChIKey: GYSWBJAGCMNZRF-VKJDSPIKSA-N
• XLogP: -2.58
• TPSA: 174.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.21
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	4
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 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one (CID 57095844) is 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one?

The canonical SMILES for 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1OP=O.

What is the InChIKey of 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one?

The InChIKey is GYSWBJAGCMNZRF-VKJDSPIKSA-N. The full InChI is InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(19)15(10)22-23-20)12-2-14(7)9-6(18)5(17)3(1-16)21-9/h2-3,5-6,9,16-18H,1H2,(H2,11,13)/t3-,5?,6?,9-/m1/s1.

What are the key properties of 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one?

2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one has a molecular weight of 345.21 g/mol, XLogP of -2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one is sourced from PubChem (CID 57095844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).