[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate

C14H23N4O11P — CID 140531723

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)ONC(=O)CCOCCO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C14H23N4O11P/c15-9-1-3-18(14(23)16-9)13-12(22)11(21)8(28-13)7-27-30(24,25)29-17-10(20)2-5-26-6-4-19/h1,3,8,11-13,19,21-22H,2,4-7H2,(H,17,20)(H,24,25)(H2,15,16,23)/t8-,11-,12-,13-/m1/s1
InChIKeyRZIDOBBKJFZJIL-HUXSOILUSA-N
MW454.33 g/mol
LogP-2.99
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate (PubChem CID 140531723) has the molecular formula C14H23N4O11P and a molecular weight of 454.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate
PubChem CID140531723
Molecular FormulaC14H23N4O11P
Molecular Weight454.33 g/mol
Exact Mass454.11
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)ONC(=O)CCOCCO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C14H23N4O11P/c15-9-1-3-18(14(23)16-9)13-12(22)11(21)8(28-13)7-27-30(24,25)29-17-10(20)2-5-26-6-4-19/h1,3,8,11-13,19,21-22H,2,4-7H2,(H,17,20)(H,24,25)(H2,15,16,23)/t8-,11-,12-,13-/m1/s1
InChIKeyRZIDOBBKJFZJIL-HUXSOILUSA-N
XLogP-2.99
TPSA224.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.33
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
[(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
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate (CID 140531723) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)ONC(=O)CCOCCO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate?
The InChIKey is RZIDOBBKJFZJIL-HUXSOILUSA-N. The full InChI is InChI=1S/C14H23N4O11P/c15-9-1-3-18(14(23)16-9)13-12(22)11(21)8(28-13)7-27-30(24,25)29-17-10(20)2-5-26-6-4-19/h1,3,8,11-13,19,21-22H,2,4-7H2,(H,17,20)(H,24,25)(H2,15,16,23)/t8-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate has a molecular weight of 454.33 g/mol, XLogP of -2.99, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate is sourced from PubChem (CID 140531723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).