pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate

C15H24FN3O7 — CID 154360592

IUPACpentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C15H24FN3O7/c1-2-3-4-5-25-13(23)15(17)9(16)6-19(14(24)18-15)12-11(22)10(21)8(7-20)26-12/h6,8,10-12,20-22H,2-5,7,17H2,1H3,(H,18,24)/t8-,10-,11-,12-,15?/m1/s1
InChIKeyWNQCOFPQMVTKFG-NGGHGWHGSA-N
MW377.37 g/mol
LogP-1.35
Rot. Bonds7

About pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate

pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate (PubChem CID 154360592) has the molecular formula C15H24FN3O7 and a molecular weight of 377.37 g/mol. Its IUPAC name is pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate
PubChem CID154360592
Molecular FormulaC15H24FN3O7
Molecular Weight377.37 g/mol
Exact Mass377.16
IUPAC Namepentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C15H24FN3O7/c1-2-3-4-5-25-13(23)15(17)9(16)6-19(14(24)18-15)12-11(22)10(21)8(7-20)26-12/h6,8,10-12,20-22H,2-5,7,17H2,1H3,(H,18,24)/t8-,10-,11-,12-,15?/m1/s1
InChIKeyWNQCOFPQMVTKFG-NGGHGWHGSA-N
XLogP-1.35
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate with MolForge

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Related Compounds

hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
CID 162240222
6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
CID 161314698
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate
CID 151726172
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 135255357
5-(decoxymethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56595224
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026

Frequently Asked Questions

What is the IUPAC name of pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate (CID 154360592) is pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate is CCCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F.
What is the InChIKey of pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate?
The InChIKey is WNQCOFPQMVTKFG-NGGHGWHGSA-N. The full InChI is InChI=1S/C15H24FN3O7/c1-2-3-4-5-25-13(23)15(17)9(16)6-19(14(24)18-15)12-11(22)10(21)8(7-20)26-12/h6,8,10-12,20-22H,2-5,7,17H2,1H3,(H,18,24)/t8-,10-,11-,12-,15?/m1/s1.
What are the key properties of pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate?
pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate has a molecular weight of 377.37 g/mol, XLogP of -1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 154360592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).