amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium

C15H18N4O7P+ — CID 177499872

IUPACamino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium
SMILESCC#Cc1cn([C@@H]2O[C@H](CO[P+](N)=O)[C@@H](O)[C@H]2OCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N4O7P/c1-2-4-9-7-19(15(22)18-13(9)21)14-12(24-6-3-5-16)11(20)10(26-14)8-25-27(17)23/h7,10-12,14,20H,3,6,8H2,1H3,(H2-,17,18,21,22,23)/p+1/t10-,11-,12-,14-/m1/s1
InChIKeyLWKSHYDGBAKJGM-HKUMRIAESA-O
MW397.30 g/mol
LogP-0.90
Rot. Bonds7

About amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium

amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 177499872) has the molecular formula C15H18N4O7P+ and a molecular weight of 397.30 g/mol. Its IUPAC name is amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Nameamino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium
PubChem CID177499872
Molecular FormulaC15H18N4O7P+
Molecular Weight397.30 g/mol
Exact Mass397.09
IUPAC Nameamino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium
SMILESCC#Cc1cn([C@@H]2O[C@H](CO[P+](N)=O)[C@@H](O)[C@H]2OCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N4O7P/c1-2-4-9-7-19(15(22)18-13(9)21)14-12(24-6-3-5-16)11(20)10(26-14)8-25-27(17)23/h7,10-12,14,20H,3,6,8H2,1H3,(H2-,17,18,21,22,23)/p+1/t10-,11-,12-,14-/m1/s1
InChIKeyLWKSHYDGBAKJGM-HKUMRIAESA-O
XLogP-0.90
TPSA169.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 67872916
1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate
CID 162119687
[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87408819
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
5-tert-butyl-1-[5-ethyl-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 91284540
[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 130316544
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
dimethylphosphoryl [[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177295324
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 66892296
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780

Frequently Asked Questions

What is the IUPAC name of amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium?
The IUPAC name of amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium (CID 177499872) is amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium.
What is the SMILES notation for amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium?
The canonical SMILES for amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium is CC#Cc1cn([C@@H]2O[C@H](CO[P+](N)=O)[C@@H](O)[C@H]2OCCC#N)c(=O)[nH]c1=O.
What is the InChIKey of amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium?
The InChIKey is LWKSHYDGBAKJGM-HKUMRIAESA-O. The full InChI is InChI=1S/C15H17N4O7P/c1-2-4-9-7-19(15(22)18-13(9)21)14-12(24-6-3-5-16)11(20)10(26-14)8-25-27(17)23/h7,10-12,14,20H,3,6,8H2,1H3,(H2-,17,18,21,22,23)/p+1/t10-,11-,12-,14-/m1/s1.
What are the key properties of amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium?
amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 397.30 g/mol, XLogP of -0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 177499872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).