4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C9H12FN3O5 — CID 175725100

IUPAC4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[2H][C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@]1(O)F
InChIInChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)13-2-1-5(11)12-8(13)16/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,16)/t4-,6-,7-,9-/m1/s1/i6D
InChIKeyPJWBTAIPBFWVHX-UTOQODLNSA-N
MW262.22 g/mol
LogP-2.27
Rot. Bonds2

About 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175725100) has the molecular formula C9H12FN3O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID175725100
Molecular FormulaC9H12FN3O5
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[2H][C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@]1(O)F
InChIInChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)13-2-1-5(11)12-8(13)16/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,16)/t4-,6-,7-,9-/m1/s1/i6D
InChIKeyPJWBTAIPBFWVHX-UTOQODLNSA-N
XLogP-2.27
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175725100) is 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is [2H][C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@]1(O)F.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is PJWBTAIPBFWVHX-UTOQODLNSA-N. The full InChI is InChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)13-2-1-5(11)12-8(13)16/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,16)/t4-,6-,7-,9-/m1/s1/i6D.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 262.22 g/mol, XLogP of -2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-4-deuterio-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).