2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C10H18N10O4 — CID 135554457

About 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135554457) has the molecular formula C10H18N10O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135554457
• Molecular Formula: C10H18N10O4
• Molecular Weight: 342.32 g/mol
• Exact Mass: 342.15
• IUPAC Name: 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: NOC(N)(N)[C@@]1(N)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@]1(N)O
• InChI: InChI=1S/C10H18N10O4/c11-7-18-5-4(6(21)19-7)17-2-20(5)3-1-8(12,22)9(13,23-3)10(14,15)24-16/h2-3,22H,1,12-16H2,(H3,11,18,19,21)/t3-,8+,9+/m1/s1
• InChIKey: YSEHPDYYCFPPRG-JHCVZYQXSA-N
• XLogP: -4.62
• TPSA: 258.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	342.32
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 135554457) is 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is NOC(N)(N)[C@@]1(N)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@]1(N)O.

What is the InChIKey of 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is YSEHPDYYCFPPRG-JHCVZYQXSA-N. The full InChI is InChI=1S/C10H18N10O4/c11-7-18-5-4(6(21)19-7)17-2-20(5)3-1-8(12,22)9(13,23-3)10(14,15)24-16/h2-3,22H,1,12-16H2,(H3,11,18,19,21)/t3-,8+,9+/m1/s1.

What are the key properties of 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 342.32 g/mol, XLogP of -4.62, 3 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135554457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).