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

C11H17N3O7 — CID 67451554

IUPAC6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(N(CO)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C11H17N3O7/c15-3-5-7(17)8(18)9(19)10(21-5)14(4-16)6-1-2-12-11(20)13-6/h1-2,5,7-10,15-19H,3-4H2,(H,12,13,20)/t5-,7-,8+,9-,10?/m1/s1
InChIKeyNRYOORJWHRPDIQ-QNRYFBKSSA-N
MW303.27 g/mol
LogP-3.67
Rot. Bonds4

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

6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one (PubChem CID 67451554) has the molecular formula C11H17N3O7 and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one
PubChem CID67451554
Molecular FormulaC11H17N3O7
Molecular Weight303.27 g/mol
Exact Mass303.11
IUPAC Name6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(N(CO)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C11H17N3O7/c15-3-5-7(17)8(18)9(19)10(21-5)14(4-16)6-1-2-12-11(20)13-6/h1-2,5,7-10,15-19H,3-4H2,(H,12,13,20)/t5-,7-,8+,9-,10?/m1/s1
InChIKeyNRYOORJWHRPDIQ-QNRYFBKSSA-N
XLogP-3.67
TPSA159.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.27
LogP ≤ 5-3.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one (CID 67451554) is 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one is O=c1nccc(N(CO)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1.
What is the InChIKey of 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one?
The InChIKey is NRYOORJWHRPDIQ-QNRYFBKSSA-N. The full InChI is InChI=1S/C11H17N3O7/c15-3-5-7(17)8(18)9(19)10(21-5)14(4-16)6-1-2-12-11(20)13-6/h1-2,5,7-10,15-19H,3-4H2,(H,12,13,20)/t5-,7-,8+,9-,10?/m1/s1.
What are the key properties of 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one?
6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one has a molecular weight of 303.27 g/mol, XLogP of -3.67, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 67451554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).