[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

C25H36FN3O10 — CID 177261003

IUPAC[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)OC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
InChIInChI=1S/C25H36FN3O10/c1-12(2)20(30)35-11-25(26)18(38-22(32)14(5)6)17(37-21(31)13(3)4)19(39-25)29-10-9-16(27-23(29)33)28-24(34)36-15(7)8/h9-10,12-15,17-19H,11H2,1-8H3,(H,27,28,33,34)/t17-,18+,19-,25-/m1/s1
InChIKeyUKOLRHWZHAPNQP-VXQVSLNISA-N
MW557.57 g/mol
LogP2.73
Rot. Bonds10

About [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 177261003) has the molecular formula C25H36FN3O10 and a molecular weight of 557.57 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID177261003
Molecular FormulaC25H36FN3O10
Molecular Weight557.57 g/mol
Exact Mass557.24
IUPAC Name[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)OC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
InChIInChI=1S/C25H36FN3O10/c1-12(2)20(30)35-11-25(26)18(38-22(32)14(5)6)17(37-21(31)13(3)4)19(39-25)29-10-9-16(27-23(29)33)28-24(34)36-15(7)8/h9-10,12-15,17-19H,11H2,1-8H3,(H,27,28,33,34)/t17-,18+,19-,25-/m1/s1
InChIKeyUKOLRHWZHAPNQP-VXQVSLNISA-N
XLogP2.73
TPSA161.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 177261003) is [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)OC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1.
What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is UKOLRHWZHAPNQP-VXQVSLNISA-N. The full InChI is InChI=1S/C25H36FN3O10/c1-12(2)20(30)35-11-25(26)18(38-22(32)14(5)6)17(37-21(31)13(3)4)19(39-25)29-10-9-16(27-23(29)33)28-24(34)36-15(7)8/h9-10,12-15,17-19H,11H2,1-8H3,(H,27,28,33,34)/t17-,18+,19-,25-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 557.57 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 177261003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).