4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C9H14N4O5 — CID 71410161

About 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 71410161) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 71410161
• Molecular Formula: C9H14N4O5
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.10
• IUPAC Name: 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1cc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C9H14N4O5/c10-4-1-5(11)13(9(17)12-4)8-7(16)6(15)3(2-14)18-8/h1,3,6-8,14-16H,2,11H2,(H2,10,12,17)/t3-,6-,7-,8-/m1/s1
• InChIKey: QTZHUBUBUHOLGU-YXZULKJRSA-N
• XLogP: -2.98
• TPSA: 156.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.23
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 71410161) is 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

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

The canonical SMILES for 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1cc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

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

The InChIKey is QTZHUBUBUHOLGU-YXZULKJRSA-N. The full InChI is InChI=1S/C9H14N4O5/c10-4-1-5(11)13(9(17)12-4)8-7(16)6(15)3(2-14)18-8/h1,3,6-8,14-16H,2,11H2,(H2,10,12,17)/t3-,6-,7-,8-/m1/s1.

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

4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 258.23 g/mol, XLogP of -2.98, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 71410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).