[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid

C15H22FN3O6 — CID 57381858

IUPAC[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid
SMILESCCCCCN(C(=O)O)c1nc(=O)n(C2OC(C)C(O)C2O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-18(15(23)24)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,23,24)
InChIKeyMTNRCWYJUSNYAI-UHFFFAOYSA-N
MW359.35 g/mol
LogP0.70
Rot. Bonds6

About [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid

[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid (PubChem CID 57381858) has the molecular formula C15H22FN3O6 and a molecular weight of 359.35 g/mol. Its IUPAC name is [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid.

Molecular Properties

Compound Name[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid
PubChem CID57381858
Molecular FormulaC15H22FN3O6
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid
SMILESCCCCCN(C(=O)O)c1nc(=O)n(C2OC(C)C(O)C2O)cc1F
InChIInChI=1S/C15H22FN3O6/c1-3-4-5-6-18(15(23)24)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,23,24)
InChIKeyMTNRCWYJUSNYAI-UHFFFAOYSA-N
XLogP0.70
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
CID 58492799
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one
CID 123628978
[(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
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
pentan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 69347499
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid?
The IUPAC name of [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid (CID 57381858) is [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid.
What is the SMILES notation for [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid?
The canonical SMILES for [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid is CCCCCN(C(=O)O)c1nc(=O)n(C2OC(C)C(O)C2O)cc1F.
What is the InChIKey of [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid?
The InChIKey is MTNRCWYJUSNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O6/c1-3-4-5-6-18(15(23)24)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,23,24).
What are the key properties of [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid?
[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid has a molecular weight of 359.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid is sourced from PubChem (CID 57381858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).