[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C11H15FN3O7P — CID 174073362

IUPAC[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C[C@@]1(F)C(O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H15FN3O7P/c1-2-11(12)8(16)6(5-21-23(18,19)20)22-9(11)15-4-3-7(13)14-10(15)17/h2-4,6,8-9,16H,1,5H2,(H2,13,14,17)(H2,18,19,20)/t6-,8?,9-,11-/m1/s1
InChIKeyHHCJPRQRKPKIJX-PAGVCZNRSA-N
MW351.23 g/mol
LogP-0.91
Rot. Bonds5

About [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 174073362) has the molecular formula C11H15FN3O7P and a molecular weight of 351.23 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID174073362
Molecular FormulaC11H15FN3O7P
Molecular Weight351.23 g/mol
Exact Mass351.06
IUPAC Name[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C[C@@]1(F)C(O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H15FN3O7P/c1-2-11(12)8(16)6(5-21-23(18,19)20)22-9(11)15-4-3-7(13)14-10(15)17/h2-4,6,8-9,16H,1,5H2,(H2,13,14,17)(H2,18,19,20)/t6-,8?,9-,11-/m1/s1
InChIKeyHHCJPRQRKPKIJX-PAGVCZNRSA-N
XLogP-0.91
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 23725124
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 67331935
[[(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
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[[(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-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
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-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 174073362) is [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is C=C[C@@]1(F)C(O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HHCJPRQRKPKIJX-PAGVCZNRSA-N. The full InChI is InChI=1S/C11H15FN3O7P/c1-2-11(12)8(16)6(5-21-23(18,19)20)22-9(11)15-4-3-7(13)14-10(15)17/h2-4,6,8-9,16H,1,5H2,(H2,13,14,17)(H2,18,19,20)/t6-,8?,9-,11-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 351.23 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174073362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).