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

C9H12ClN3O5 — CID 122199217

IUPAC6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O5/c10-4-7(11)12-2-13(8(4)17)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,11H2/t3-,5-,6-,9-/m1/s1
InChIKeyNPNWMVYKSHQCRI-UUOKFMHZSA-N
MW277.66 g/mol
LogP-1.91
Rot. Bonds2

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

6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (PubChem CID 122199217) has the molecular formula C9H12ClN3O5 and a molecular weight of 277.66 g/mol. Its IUPAC name is 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
PubChem CID122199217
Molecular FormulaC9H12ClN3O5
Molecular Weight277.66 g/mol
Exact Mass277.05
IUPAC Name6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O5/c10-4-7(11)12-2-13(8(4)17)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,11H2/t3-,5-,6-,9-/m1/s1
InChIKeyNPNWMVYKSHQCRI-UUOKFMHZSA-N
XLogP-1.91
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The IUPAC name of 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (CID 122199217) is 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl.
What is the InChIKey of 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The InChIKey is NPNWMVYKSHQCRI-UUOKFMHZSA-N. The full InChI is InChI=1S/C9H12ClN3O5/c10-4-7(11)12-2-13(8(4)17)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,11H2/t3-,5-,6-,9-/m1/s1.
What are the key properties of 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one has a molecular weight of 277.66 g/mol, XLogP of -1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 122199217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).