pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate

C15H22FN3O6 — CID 50915977

IUPACpentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate
SMILES[2H][C@]1(O)[C@@]([2H])(O)[C@]([2H])(n2cc(F)c(NC(=O)OCCCCC)nc2=O)O[C@]1([2H])C
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/i8D,10D,11D,13D
InChIKeyGAGWJHPBXLXJQN-YMCYKKSASA-N
MW363.38 g/mol
LogP0.76
Rot. Bonds6

About pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate

pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate (PubChem CID 50915977) has the molecular formula C15H22FN3O6 and a molecular weight of 363.38 g/mol. Its IUPAC name is pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate
PubChem CID50915977
Molecular FormulaC15H22FN3O6
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Namepentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate
SMILES[2H][C@]1(O)[C@@]([2H])(O)[C@]([2H])(n2cc(F)c(NC(=O)OCCCCC)nc2=O)O[C@]1([2H])C
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/i8D,10D,11D,13D
InChIKeyGAGWJHPBXLXJQN-YMCYKKSASA-N
XLogP0.76
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

pentyl N-[5-fluoro-1-[(4S,6S)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102552716
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
pentyl N-[5-fluoro-1-(6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-oxopyrimidin-4-yl]carbamate
CID 75213124
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
pentyl N-[1-[(2R,3R,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 58121019
pentyl N-[1-[3-(dihydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 155646580

Frequently Asked Questions

What is the IUPAC name of pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate (CID 50915977) is pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate is [2H][C@]1(O)[C@@]([2H])(O)[C@]([2H])(n2cc(F)c(NC(=O)OCCCCC)nc2=O)O[C@]1([2H])C.
What is the InChIKey of pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate?
The InChIKey is GAGWJHPBXLXJQN-YMCYKKSASA-N. The full InChI is InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/i8D,10D,11D,13D.
What are the key properties of pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate?
pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate has a molecular weight of 363.38 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 50915977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).