N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate

C16H16F2N4O7P- — CID 102124648

IUPACN-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)N=C([O-])c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C16H17F2N4O7P/c17-16(18)12(23)10(29-14(16)22-7-6-11(19)20-15(22)25)8-28-30(26,27)21-13(24)9-4-2-1-3-5-9/h1-7,10,12,14,23H,8H2,(H2,19,20,25)(H2,21,24,26,27)/p-1/t10-,12-,14-/m1/s1
InChIKeyFLTYXOKRJBGVOB-MPKXVKKWSA-M
MW445.30 g/mol
LogP-0.36
Rot. Bonds6

About N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate

N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate (PubChem CID 102124648) has the molecular formula C16H16F2N4O7P- and a molecular weight of 445.30 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate.

Molecular Properties

Compound NameN-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate
PubChem CID102124648
Molecular FormulaC16H16F2N4O7P-
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC NameN-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)N=C([O-])c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C16H17F2N4O7P/c17-16(18)12(23)10(29-14(16)22-7-6-11(19)20-15(22)25)8-28-30(26,27)21-13(24)9-4-2-1-3-5-9/h1-7,10,12,14,23H,8H2,(H2,19,20,25)(H2,21,24,26,27)/p-1/t10-,12-,14-/m1/s1
InChIKeyFLTYXOKRJBGVOB-MPKXVKKWSA-M
XLogP-0.36
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 172642442
trisodium;[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 175663004
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate?
The IUPAC name of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate (CID 102124648) is N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate.
What is the SMILES notation for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate?
The canonical SMILES for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)N=C([O-])c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate?
The InChIKey is FLTYXOKRJBGVOB-MPKXVKKWSA-M. The full InChI is InChI=1S/C16H17F2N4O7P/c17-16(18)12(23)10(29-14(16)22-7-6-11(19)20-15(22)25)8-28-30(26,27)21-13(24)9-4-2-1-3-5-9/h1-7,10,12,14,23H,8H2,(H2,19,20,25)(H2,21,24,26,27)/p-1/t10-,12-,14-/m1/s1.
What are the key properties of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate?
N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate has a molecular weight of 445.30 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate is sourced from PubChem (CID 102124648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).