[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate

C22H26F2N4O7 — CID 90123605

IUPAC[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
SMILESCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3cccnc3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N4O7/c1-2-3-11-33-21(32)27-16-8-10-28(20(31)26-16)19-22(23,24)18(30)15(35-19)13-34-17(29)7-6-14-5-4-9-25-12-14/h4-5,8-10,12,15,18-19,30H,2-3,6-7,11,13H2,1H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1
InChIKeyGCILZFUNQJKWFI-ATZDWAIDSA-N
MW496.47 g/mol
LogP2.06
Rot. Bonds10

About [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate

[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate (PubChem CID 90123605) has the molecular formula C22H26F2N4O7 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
PubChem CID90123605
Molecular FormulaC22H26F2N4O7
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Name[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
SMILESCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3cccnc3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N4O7/c1-2-3-11-33-21(32)27-16-8-10-28(20(31)26-16)19-22(23,24)18(30)15(35-19)13-34-17(29)7-6-14-5-4-9-25-12-14/h4-5,8-10,12,15,18-19,30H,2-3,6-7,11,13H2,1H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1
InChIKeyGCILZFUNQJKWFI-ATZDWAIDSA-N
XLogP2.06
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(3-pyridyl)pyrimidin-2-one
CID 5274204
(2R)-N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-formamido-3-pyridin-3-ylpropanamide
CID 46903675
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(3-pyridyl)pyrimidin-2-one
CID 5274203
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 73890959
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 76070604
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 76070714
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 76070931
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methoxyethoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 76070935
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123320
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123366
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123406
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropoxycarbonylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123541

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The IUPAC name of [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate (CID 90123605) is [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The canonical SMILES for [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate is CCCCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3cccnc3)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
The InChIKey is GCILZFUNQJKWFI-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H26F2N4O7/c1-2-3-11-33-21(32)27-16-8-10-28(20(31)26-16)19-22(23,24)18(30)15(35-19)13-34-17(29)7-6-14-5-4-9-25-12-14/h4-5,8-10,12,15,18-19,30H,2-3,6-7,11,13H2,1H3,(H,26,27,31,32)/t15-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate?
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate has a molecular weight of 496.47 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 90123605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).