4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one

C11H15N3O4 — CID 69460154

IUPAC4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C=C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H15N3O4/c12-8-3-4-14(11(18)13-8)7-2-1-6(5-15)9(16)10(7)17/h1-4,6-7,9-10,15-17H,5H2,(H2,12,13,18)/t6-,7-,9-,10+/m1/s1
InChIKeyDZFWLDXFXXVGMS-ZXZZCXTASA-N
MW253.26 g/mol
LogP-1.73
Rot. Bonds2

About 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one

4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one (PubChem CID 69460154) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
PubChem CID69460154
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C=C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H15N3O4/c12-8-3-4-14(11(18)13-8)7-2-1-6(5-15)9(16)10(7)17/h1-4,6-7,9-10,15-17H,5H2,(H2,12,13,18)/t6-,7-,9-,10+/m1/s1
InChIKeyDZFWLDXFXXVGMS-ZXZZCXTASA-N
XLogP-1.73
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
CID 25053074
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 155530574
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one
CID 88900997
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one (CID 69460154) is 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one is Nc1ccn([C@@H]2C=C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The InChIKey is DZFWLDXFXXVGMS-ZXZZCXTASA-N. The full InChI is InChI=1S/C11H15N3O4/c12-8-3-4-14(11(18)13-8)7-2-1-6(5-15)9(16)10(7)17/h1-4,6-7,9-10,15-17H,5H2,(H2,12,13,18)/t6-,7-,9-,10+/m1/s1.
What are the key properties of 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one has a molecular weight of 253.26 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one is sourced from PubChem (CID 69460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).