5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one

C11H16ClN3O7 — CID 135402402

IUPAC5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCOc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1
InChIInChI=1S/C11H16ClN3O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2H2,1H3,(H2,13,14,15,20)
InChIKeyYTUQCKKNKXPLCM-UHFFFAOYSA-N
MW337.72 g/mol
LogP-2.36
Rot. Bonds4

About 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one

5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 135402402) has the molecular formula C11H16ClN3O7 and a molecular weight of 337.72 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID135402402
Molecular FormulaC11H16ClN3O7
Molecular Weight337.72 g/mol
Exact Mass337.07
IUPAC Name5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCOc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1
InChIInChI=1S/C11H16ClN3O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2H2,1H3,(H2,13,14,15,20)
InChIKeyYTUQCKKNKXPLCM-UHFFFAOYSA-N
XLogP-2.36
TPSA157.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.72
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-amino-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methoxy-1H-pyrimidin-6-one
CID 135697433
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
CID 10064578
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10641900
2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
CID 136795273
6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 57112270
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-fluoro-1H-pyrimidin-2-one
CID 68987348
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
CID 14444273
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171383933
5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
CID 57190679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one (CID 135402402) is 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one is COc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is YTUQCKKNKXPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2H2,1H3,(H2,13,14,15,20).
What are the key properties of 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 337.72 g/mol, XLogP of -2.36, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).