[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H32F2N3O10P — CID 168886356

IUPAC[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1F
InChIInChI=1S/C21H32F2N3O10P/c1-19(2,3)16(27)31-11-34-37(30,35-12-32-17(28)20(4,5)6)33-10-21(23)13(22)9-15(36-21)26-8-7-14(24)25-18(26)29/h7-8,13,15H,9-12H2,1-6H3,(H2,24,25,29)/t13-,15+,21+/m0/s1
InChIKeyPCYYGXOYMLUGFX-QDUSTFBWSA-N
MW555.47 g/mol
LogP3.00
Rot. Bonds10

About [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 168886356) has the molecular formula C21H32F2N3O10P and a molecular weight of 555.47 g/mol. Its IUPAC name is [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID168886356
Molecular FormulaC21H32F2N3O10P
Molecular Weight555.47 g/mol
Exact Mass555.18
IUPAC Name[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1F
InChIInChI=1S/C21H32F2N3O10P/c1-19(2,3)16(27)31-11-34-37(30,35-12-32-17(28)20(4,5)6)33-10-21(23)13(22)9-15(36-21)26-8-7-14(24)25-18(26)29/h7-8,13,15H,9-12H2,1-6H3,(H2,24,25,29)/t13-,15+,21+/m0/s1
InChIKeyPCYYGXOYMLUGFX-QDUSTFBWSA-N
XLogP3.00
TPSA167.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 168886356) is [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1F.
What is the InChIKey of [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is PCYYGXOYMLUGFX-QDUSTFBWSA-N. The full InChI is InChI=1S/C21H32F2N3O10P/c1-19(2,3)16(27)31-11-34-37(30,35-12-32-17(28)20(4,5)6)33-10-21(23)13(22)9-15(36-21)26-8-7-14(24)25-18(26)29/h7-8,13,15H,9-12H2,1-6H3,(H2,24,25,29)/t13-,15+,21+/m0/s1.
What are the key properties of [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 555.47 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 168886356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).