1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one

C17H20FN3O5 — CID 90117830

IUPAC1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
SMILESC[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O
InChIInChI=1S/C17H20FN3O5/c1-17(18)14(23)12(9-22)26-15(17)21-8-7-13(19-16(21)24)20-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,9-10H2,1H3,(H,19,20,24)/t12-,14-,15-,17+/m1/s1
InChIKeyAERLFNKMTLLBOJ-MMTVNHQJSA-N
MW365.36 g/mol
LogP0.77
Rot. Bonds6

About 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one (PubChem CID 90117830) has the molecular formula C17H20FN3O5 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
PubChem CID90117830
Molecular FormulaC17H20FN3O5
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
SMILESC[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O
InChIInChI=1S/C17H20FN3O5/c1-17(18)14(23)12(9-22)26-15(17)21-8-7-13(19-16(21)24)20-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,9-10H2,1H3,(H,19,20,24)/t12-,14-,15-,17+/m1/s1
InChIKeyAERLFNKMTLLBOJ-MMTVNHQJSA-N
XLogP0.77
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
CID 86729989
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90137137
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 118966291
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 144710745

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one (CID 90117830) is 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one is C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NOCc2ccccc2)nc1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
The InChIKey is AERLFNKMTLLBOJ-MMTVNHQJSA-N. The full InChI is InChI=1S/C17H20FN3O5/c1-17(18)14(23)12(9-22)26-15(17)21-8-7-13(19-16(21)24)20-25-10-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,9-10H2,1H3,(H,19,20,24)/t12-,14-,15-,17+/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one?
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one has a molecular weight of 365.36 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one is sourced from PubChem (CID 90117830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).