[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C17H26F2N3O9P — CID 142525041

IUPAC[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C17H26F2N3O9P/c1-16(2,3)14(23)27-10-30-32(25,29-9-26-4)28-8-11-7-17(18,19)13(31-11)22-6-5-12(20)21-15(22)24/h5-6,11,13H,7-10H2,1-4H3,(H2,20,21,24)
InChIKeyGKRAHISYCWANIA-UHFFFAOYSA-N
MW485.38 g/mol
LogP2.06
Rot. Bonds10

About [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 142525041) has the molecular formula C17H26F2N3O9P and a molecular weight of 485.38 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID142525041
Molecular FormulaC17H26F2N3O9P
Molecular Weight485.38 g/mol
Exact Mass485.14
IUPAC Name[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C17H26F2N3O9P/c1-16(2,3)14(23)27-10-30-32(25,29-9-26-4)28-8-11-7-17(18,19)13(31-11)22-6-5-12(20)21-15(22)24/h5-6,11,13H,7-10H2,1-4H3,(H2,20,21,24)
InChIKeyGKRAHISYCWANIA-UHFFFAOYSA-N
XLogP2.06
TPSA150.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 142525041) is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is COCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1.
What is the InChIKey of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GKRAHISYCWANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N3O9P/c1-16(2,3)14(23)27-10-30-32(25,29-9-26-4)28-8-11-7-17(18,19)13(31-11)22-6-5-12(20)21-15(22)24/h5-6,11,13H,7-10H2,1-4H3,(H2,20,21,24).
What are the key properties of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 485.38 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142525041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).