disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione

C10H13N2Na2O9P — CID 90671478

IUPACdisodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H]([C@H](O)CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C10H15N2O9P.2Na/c13-4(3-22(18,19)20)8-6(15)7(16)9(21-8)12-2-1-5(14)11-10(12)17;;/h1-2,4,6-9,13,15-16H,3H2,(H,11,14,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,8-,9-;;/m1../s1
InChIKeyIFCZTUYJICPCAL-PBFGAJDQSA-L
MW382.17 g/mol
LogP-10.56
Rot. Bonds4

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

disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90671478) has the molecular formula C10H13N2Na2O9P and a molecular weight of 382.17 g/mol. Its IUPAC name is disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namedisodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID90671478
Molecular FormulaC10H13N2Na2O9P
Molecular Weight382.17 g/mol
Exact Mass382.02
IUPAC Namedisodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H]([C@H](O)CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C10H15N2O9P.2Na/c13-4(3-22(18,19)20)8-6(15)7(16)9(21-8)12-2-1-5(14)11-10(12)17;;/h1-2,4,6-9,13,15-16H,3H2,(H,11,14,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,8-,9-;;/m1../s1
InChIKeyIFCZTUYJICPCAL-PBFGAJDQSA-L
XLogP-10.56
TPSA187.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 5-10.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340
sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
CID 54763529
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 90671478) is disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H]([C@H](O)CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IFCZTUYJICPCAL-PBFGAJDQSA-L. The full InChI is InChI=1S/C10H15N2O9P.2Na/c13-4(3-22(18,19)20)8-6(15)7(16)9(21-8)12-2-1-5(14)11-10(12)17;;/h1-2,4,6-9,13,15-16H,3H2,(H,11,14,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,8-,9-;;/m1../s1.
What are the key properties of disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione?
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 382.17 g/mol, XLogP of -10.56, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90671478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).