4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one

C11H14IN3O5 — CID 91152277

IUPAC4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
SMILESO=c1nc(NO)c(C=CI)cn1[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C11H14IN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1
InChIKeyNDDARGIGTYCVOD-HKJUDDBKSA-N
MW395.15 g/mol
LogP0.09
Rot. Bonds4

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

4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one (PubChem CID 91152277) has the molecular formula C11H14IN3O5 and a molecular weight of 395.15 g/mol. Its IUPAC name is 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
PubChem CID91152277
Molecular FormulaC11H14IN3O5
Molecular Weight395.15 g/mol
Exact Mass395.00
IUPAC Name4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
SMILESO=c1nc(NO)c(C=CI)cn1[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C11H14IN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1
InChIKeyNDDARGIGTYCVOD-HKJUDDBKSA-N
XLogP0.09
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The IUPAC name of 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one (CID 91152277) is 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one.
What is the SMILES notation for 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The canonical SMILES for 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one is O=c1nc(NO)c(C=CI)cn1[C@@H]1O[C@H](CO)CC1O.
What is the InChIKey of 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The InChIKey is NDDARGIGTYCVOD-HKJUDDBKSA-N. The full InChI is InChI=1S/C11H14IN3O5/c12-2-1-6-4-15(11(18)13-9(6)14-19)10-8(17)3-7(5-16)20-10/h1-2,4,7-8,10,16-17,19H,3,5H2,(H,13,14,18)/t7-,8?,10+/m0/s1.
What are the key properties of 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one has a molecular weight of 395.15 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one is sourced from PubChem (CID 91152277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).