[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate

C24H29F2N3O7 — CID 90156934

IUPAC[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate
SMILESCCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)C1(F)F
InChIInChI=1S/C24H29F2N3O7/c1-2-3-7-14-34-23(33)28-18-12-13-27-22(32)29(18)21-24(25,26)20(17(15-30)35-21)36-19(31)11-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,17,20-21,30H,2-3,7,10-11,14-15H2,1H3,(H,28,33)/t17-,20-,21-/m1/s1
InChIKeyCMIRNEFKVIXVQW-DUXKGJEZSA-N
MW509.51 g/mol
LogP3.05
Rot. Bonds11

About [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate (PubChem CID 90156934) has the molecular formula C24H29F2N3O7 and a molecular weight of 509.51 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate
PubChem CID90156934
Molecular FormulaC24H29F2N3O7
Molecular Weight509.51 g/mol
Exact Mass509.20
IUPAC Name[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate
SMILESCCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)C1(F)F
InChIInChI=1S/C24H29F2N3O7/c1-2-3-7-14-34-23(33)28-18-12-13-27-22(32)29(18)21-24(25,26)20(17(15-30)35-21)36-19(31)11-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,17,20-21,30H,2-3,7,10-11,14-15H2,1H3,(H,28,33)/t17-,20-,21-/m1/s1
InChIKeyCMIRNEFKVIXVQW-DUXKGJEZSA-N
XLogP3.05
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 90156646
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123558
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
CID 162599203
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate
CID 129048106

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate (CID 90156934) is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate is CCCCCOC(=O)Nc1ccnc(=O)n1[C@@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate?
The InChIKey is CMIRNEFKVIXVQW-DUXKGJEZSA-N. The full InChI is InChI=1S/C24H29F2N3O7/c1-2-3-7-14-34-23(33)28-18-12-13-27-22(32)29(18)21-24(25,26)20(17(15-30)35-21)36-19(31)11-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,17,20-21,30H,2-3,7,10-11,14-15H2,1H3,(H,28,33)/t17-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate?
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate has a molecular weight of 509.51 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-6-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-phenylpropanoate is sourced from PubChem (CID 90156934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).