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

C11H17N3O7 — CID 90116262

IUPAC6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NCOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C11H17N3O7/c15-3-5-7(16)8(17)9(18)10(21-5)20-4-13-6-1-2-12-11(19)14-6/h1-2,5,7-10,15-18H,3-4H2,(H2,12,13,14,19)/t5-,7-,8+,9-,10?/m1/s1
InChIKeyCRAZEABCJXFOFR-QNRYFBKSSA-N
MW303.27 g/mol
LogP-3.04
Rot. Bonds5

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

6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one (PubChem CID 90116262) has the molecular formula C11H17N3O7 and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
PubChem CID90116262
Molecular FormulaC11H17N3O7
Molecular Weight303.27 g/mol
Exact Mass303.11
IUPAC Name6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NCOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C11H17N3O7/c15-3-5-7(16)8(17)9(18)10(21-5)20-4-13-6-1-2-12-11(19)14-6/h1-2,5,7-10,15-18H,3-4H2,(H2,12,13,14,19)/t5-,7-,8+,9-,10?/m1/s1
InChIKeyCRAZEABCJXFOFR-QNRYFBKSSA-N
XLogP-3.04
TPSA157.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.27
LogP ≤ 5-3.04
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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Related Compounds

6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 57112270
(3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;6-(methylamino)-1H-pyrimidin-2-one
CID 70587143
5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
CID 57054689
6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
CID 88512732
6-amino-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 163983296
6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 155094761
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(2-oxo-1H-pyrimidin-6-yl)acetamide
CID 70006550
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22868258
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-hydroxy-2-pyridinyl)methoxy]oxane-3,4,5-triol
CID 102593926

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one (CID 90116262) is 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one is O=c1nccc(NCOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1.
What is the InChIKey of 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one?
The InChIKey is CRAZEABCJXFOFR-QNRYFBKSSA-N. The full InChI is InChI=1S/C11H17N3O7/c15-3-5-7(16)8(17)9(18)10(21-5)20-4-13-6-1-2-12-11(19)14-6/h1-2,5,7-10,15-18H,3-4H2,(H2,12,13,14,19)/t5-,7-,8+,9-,10?/m1/s1.
What are the key properties of 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one?
6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one has a molecular weight of 303.27 g/mol, XLogP of -3.04, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one is sourced from PubChem (CID 90116262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).