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

C10H15FN3O7P — CID 23725124

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15FN3O7P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChIKeyMJKXCSWNCSKTGP-VPCXQMTMSA-N
MW339.22 g/mol
LogP-1.08
Rot. Bonds4

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

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 23725124) has the molecular formula C10H15FN3O7P and a molecular weight of 339.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID23725124
Molecular FormulaC10H15FN3O7P
Molecular Weight339.22 g/mol
Exact Mass339.06
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15FN3O7P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChIKeyMJKXCSWNCSKTGP-VPCXQMTMSA-N
XLogP-1.08
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 67331935
[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid
CID 24750913
[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174073362
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
[[(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
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(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
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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 172642442

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 23725124) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MJKXCSWNCSKTGP-VPCXQMTMSA-N. The full InChI is InChI=1S/C10H15FN3O7P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 339.22 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 23725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).