[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate

C13H17F2N4O5P — CID 136870077

IUPAC[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate
SMILESCOP(=O)(OC)OC(F)(F)[C@H]1C[C@@H]1[C@H](C)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C13H17F2N4O5P/c1-7(19-6-18-10-11(19)16-5-17-12(10)20)8-4-9(8)13(14,15)24-25(21,22-2)23-3/h5-9H,4H2,1-3H3,(H,16,17,20)/t7-,8+,9-/m0/s1
InChIKeyZFAVLHQLMSIMNE-YIZRAAEISA-N
MW378.27 g/mol
LogP2.33
Rot. Bonds7

About [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate

[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate (PubChem CID 136870077) has the molecular formula C13H17F2N4O5P and a molecular weight of 378.27 g/mol. Its IUPAC name is [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate.

Molecular Properties

Compound Name[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate
PubChem CID136870077
Molecular FormulaC13H17F2N4O5P
Molecular Weight378.27 g/mol
Exact Mass378.09
IUPAC Name[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate
SMILESCOP(=O)(OC)OC(F)(F)[C@H]1C[C@@H]1[C@H](C)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C13H17F2N4O5P/c1-7(19-6-18-10-11(19)16-5-17-12(10)20)8-4-9(8)13(14,15)24-25(21,22-2)23-3/h5-9H,4H2,1-3H3,(H,16,17,20)/t7-,8+,9-/m0/s1
InChIKeyZFAVLHQLMSIMNE-YIZRAAEISA-N
XLogP2.33
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
[difluoro-[(1R,2R)-2-[(1S)-1-hydroxyethyl]cyclopropyl]methyl] dimethyl phosphate
CID 102460887
9-[amino(methylamino)methyl]-1H-purin-6-one
CID 146555872
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
CID 136653530
[difluoro-[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]cyclopropyl]methyl] dimethyl phosphate
CID 102460911
[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate
CID 102460893
9-ethyl-1H-purin-6-one
CID 135421831
9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one
CID 135987617
9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342150
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one
CID 136806208
9-methylphosphanyl-1H-purin-6-one
CID 168960021

Frequently Asked Questions

What is the IUPAC name of [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate?
The IUPAC name of [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate (CID 136870077) is [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate.
What is the SMILES notation for [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate?
The canonical SMILES for [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate is COP(=O)(OC)OC(F)(F)[C@H]1C[C@@H]1[C@H](C)n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate?
The InChIKey is ZFAVLHQLMSIMNE-YIZRAAEISA-N. The full InChI is InChI=1S/C13H17F2N4O5P/c1-7(19-6-18-10-11(19)16-5-17-12(10)20)8-4-9(8)13(14,15)24-25(21,22-2)23-3/h5-9H,4H2,1-3H3,(H,16,17,20)/t7-,8+,9-/m0/s1.
What are the key properties of [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate?
[difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate has a molecular weight of 378.27 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(1S,2S)-2-[(1S)-1-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl] dimethyl phosphate is sourced from PubChem (CID 136870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).