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

C20H30FN3O9 — CID 58121019

IUPACpentyl 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
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O[C@H]3O[C@H](C)[C@@H](O)[C@H]3O)[C@H]2O)cc1F
InChIInChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-14(27)15(10(3)31-17)33-18-13(26)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12-,13-,14-,15?,17-,18-/m1/s1
InChIKeyVTELESLWOUWJLQ-SFYHCDMGSA-N
MW475.47 g/mol
LogP0.25
Rot. Bonds8

About 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

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 (PubChem CID 58121019) has the molecular formula C20H30FN3O9 and a molecular weight of 475.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentyl 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
PubChem CID58121019
Molecular FormulaC20H30FN3O9
Molecular Weight475.47 g/mol
Exact Mass475.20
IUPAC Namepentyl 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
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O[C@H]3O[C@H](C)[C@@H](O)[C@H]3O)[C@H]2O)cc1F
InChIInChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-14(27)15(10(3)31-17)33-18-13(26)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12-,13-,14-,15?,17-,18-/m1/s1
InChIKeyVTELESLWOUWJLQ-SFYHCDMGSA-N
XLogP0.25
TPSA161.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
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
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
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;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
CID 162224378
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
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
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O[C@H]3O[C@H](C)[C@@H](O)[C@H]3O)[C@H]2O)cc1F.
What is the InChIKey of 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?
The InChIKey is VTELESLWOUWJLQ-SFYHCDMGSA-N. The full InChI is InChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-14(27)15(10(3)31-17)33-18-13(26)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12-,13-,14-,15?,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.47 g/mol, XLogP of 0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58121019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).