2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

C13H19N5O7 — CID 142544203

About 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 142544203) has the molecular formula C13H19N5O7 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 142544203
• Molecular Formula: C13H19N5O7
• Molecular Weight: 357.32 g/mol
• Exact Mass: 357.13
• IUPAC Name: 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CCO[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](O)[C@]1(O)OC
• InChI: InChI=1S/C13H19N5O7/c1-3-24-13(12(22,23-2)8(20)6(4-19)25-13)18-5-15-7-9(18)16-11(14)17-10(7)21/h5-6,8,19-20,22H,3-4H2,1-2H3,(H3,14,16,17,21)/t6-,8-,12+,13-/m1/s1
• InChIKey: SYELZNXVLONXNB-AEHGZURPSA-N
• XLogP: -2.56
• TPSA: 177.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.32
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (CID 142544203) is 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is CCO[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](O)[C@]1(O)OC.

What is the InChIKey of 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is SYELZNXVLONXNB-AEHGZURPSA-N. The full InChI is InChI=1S/C13H19N5O7/c1-3-24-13(12(22,23-2)8(20)6(4-19)25-13)18-5-15-7-9(18)16-11(14)17-10(7)21/h5-6,8,19-20,22H,3-4H2,1-2H3,(H3,14,16,17,21)/t6-,8-,12+,13-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 357.32 g/mol, XLogP of -2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 142544203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).