diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione

C10H20ClN4O7P — CID 57398423

IUPACdiazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CCP(=O)([O-])[O-])[C@@H](O)[C@H]2Cl)c(=O)[nH]1.[NH4+].[NH4+]
InChIInChI=1S/C10H14ClN2O7P.2H3N/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16;;/h1,3,5,7-9,15H,2,4H2,(H,12,14,16)(H2,17,18,19);2*1H3/t5-,7-,8-,9-;;/m1../s1
InChIKeyYWXXWVSEJVWOID-BAZBJWKESA-N
MW374.72 g/mol
LogP-1.54
Rot. Bonds4

About diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione

diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57398423) has the molecular formula C10H20ClN4O7P and a molecular weight of 374.72 g/mol. Its IUPAC name is diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namediazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57398423
Molecular FormulaC10H20ClN4O7P
Molecular Weight374.72 g/mol
Exact Mass374.08
IUPAC Namediazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CCP(=O)([O-])[O-])[C@@H](O)[C@H]2Cl)c(=O)[nH]1.[NH4+].[NH4+]
InChIInChI=1S/C10H14ClN2O7P.2H3N/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16;;/h1,3,5,7-9,15H,2,4H2,(H,12,14,16)(H2,17,18,19);2*1H3/t5-,7-,8-,9-;;/m1../s1
InChIKeyYWXXWVSEJVWOID-BAZBJWKESA-N
XLogP-1.54
TPSA220.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethylphosphonic acid
CID 57401897
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 118604619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 57398423) is diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CCP(=O)([O-])[O-])[C@@H](O)[C@H]2Cl)c(=O)[nH]1.[NH4+].[NH4+].
What is the InChIKey of diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YWXXWVSEJVWOID-BAZBJWKESA-N. The full InChI is InChI=1S/C10H14ClN2O7P.2H3N/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16;;/h1,3,5,7-9,15H,2,4H2,(H,12,14,16)(H2,17,18,19);2*1H3/t5-,7-,8-,9-;;/m1../s1.
What are the key properties of diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione?
diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 374.72 g/mol, XLogP of -1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57398423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).