[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C13H20F2N3O6P — CID 162597630

IUPAC[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@@H]1CC(F)(F)C(Cn2ccc(N)nc2=O)O1
InChIInChI=1S/C13H20F2N3O6P/c1-8(2)24-25(20,21)22-7-9-5-13(14,15)10(23-9)6-18-4-3-11(16)17-12(18)19/h3-4,8-10H,5-7H2,1-2H3,(H,20,21)(H2,16,17,19)/t9-,10?/m0/s1
InChIKeySNBUVRMPHCVQTF-RGURZIINSA-N
MW383.29 g/mol
LogP1.16
Rot. Bonds7

About [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate

[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 162597630) has the molecular formula C13H20F2N3O6P and a molecular weight of 383.29 g/mol. Its IUPAC name is [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID162597630
Molecular FormulaC13H20F2N3O6P
Molecular Weight383.29 g/mol
Exact Mass383.11
IUPAC Name[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@@H]1CC(F)(F)C(Cn2ccc(N)nc2=O)O1
InChIInChI=1S/C13H20F2N3O6P/c1-8(2)24-25(20,21)22-7-9-5-13(14,15)10(23-9)6-18-4-3-11(16)17-12(18)19/h3-4,8-10H,5-7H2,1-2H3,(H,20,21)(H2,16,17,19)/t9-,10?/m0/s1
InChIKeySNBUVRMPHCVQTF-RGURZIINSA-N
XLogP1.16
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
[5-[(4-amino-2-oxopyrimidin-1-yl)methyl]oxolan-2-yl]-methylphosphinic acid
CID 59942649
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate
CID 145193021
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144698001

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 162597630) is [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OC[C@@H]1CC(F)(F)C(Cn2ccc(N)nc2=O)O1.
What is the InChIKey of [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is SNBUVRMPHCVQTF-RGURZIINSA-N. The full InChI is InChI=1S/C13H20F2N3O6P/c1-8(2)24-25(20,21)22-7-9-5-13(14,15)10(23-9)6-18-4-3-11(16)17-12(18)19/h3-4,8-10H,5-7H2,1-2H3,(H,20,21)(H2,16,17,19)/t9-,10?/m0/s1.
What are the key properties of [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 383.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 162597630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).