4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H14ClN3O4 — CID 67463429

IUPAC4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1cc(CCl)n([C@@H]2O[C@H](CO)CC2O)c(=O)n1
InChIInChI=1S/C10H14ClN3O4/c11-3-5-1-8(12)13-10(17)14(5)9-7(16)2-6(4-15)18-9/h1,6-7,9,15-16H,2-4H2,(H2,12,13,17)/t6-,7?,9+/m0/s1
InChIKeyKKNLRVCDDWPTEX-JFOAVASISA-N
MW275.69 g/mol
LogP-0.80
Rot. Bonds3

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

4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 67463429) has the molecular formula C10H14ClN3O4 and a molecular weight of 275.69 g/mol. Its IUPAC name is 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID67463429
Molecular FormulaC10H14ClN3O4
Molecular Weight275.69 g/mol
Exact Mass275.07
IUPAC Name4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1cc(CCl)n([C@@H]2O[C@H](CO)CC2O)c(=O)n1
InChIInChI=1S/C10H14ClN3O4/c11-3-5-1-8(12)13-10(17)14(5)9-7(16)2-6(4-15)18-9/h1,6-7,9,15-16H,2-4H2,(H2,12,13,17)/t6-,7?,9+/m0/s1
InChIKeyKKNLRVCDDWPTEX-JFOAVASISA-N
XLogP-0.80
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-(aminomethyl)-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 141235827
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
CID 67459995
2-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 15955846
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 15788248
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
CID 67460533
2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
CID 150393970
1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 123150382
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4-amino-1-[(2S,3S,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 10588718

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 67463429) is 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1cc(CCl)n([C@@H]2O[C@H](CO)CC2O)c(=O)n1.
What is the InChIKey of 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is KKNLRVCDDWPTEX-JFOAVASISA-N. The full InChI is InChI=1S/C10H14ClN3O4/c11-3-5-1-8(12)13-10(17)14(5)9-7(16)2-6(4-15)18-9/h1,6-7,9,15-16H,2-4H2,(H2,12,13,17)/t6-,7?,9+/m0/s1.
What are the key properties of 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 275.69 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(chloromethyl)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67463429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).