[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid

C10H15N2O10P — CID 101079717

IUPAC[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
SMILESO=c1ccn([C@@H]2O[C@H]([C@H](O)C(O)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N2O10P/c13-3-1-2-12(10(18)11-3)8-5(15)4(14)7(22-8)6(16)9(17)23(19,20)21/h1-2,4-9,14-17H,(H,11,13,18)(H2,19,20,21)/t4-,5+,6-,7-,8+,9?/m0/s1
InChIKeyWSXYPTMVHUIZKH-BSZMCIPASA-N
MW354.21 g/mol
LogP-3.99
Rot. Bonds4

About [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid

[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid (PubChem CID 101079717) has the molecular formula C10H15N2O10P and a molecular weight of 354.21 g/mol. Its IUPAC name is [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
PubChem CID101079717
Molecular FormulaC10H15N2O10P
Molecular Weight354.21 g/mol
Exact Mass354.05
IUPAC Name[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
SMILESO=c1ccn([C@@H]2O[C@H]([C@H](O)C(O)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N2O10P/c13-3-1-2-12(10(18)11-3)8-5(15)4(14)7(22-8)6(16)9(17)23(19,20)21/h1-2,4-9,14-17H,(H,11,13,18)(H2,19,20,21)/t4-,5+,6-,7-,8+,9?/m0/s1
InChIKeyWSXYPTMVHUIZKH-BSZMCIPASA-N
XLogP-3.99
TPSA202.54 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.21
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
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
2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 50942371
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175949831
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781
[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
CID 91092008
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid?
The IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid (CID 101079717) is [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid.
What is the SMILES notation for [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid?
The canonical SMILES for [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid is O=c1ccn([C@@H]2O[C@H]([C@H](O)C(O)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid?
The InChIKey is WSXYPTMVHUIZKH-BSZMCIPASA-N. The full InChI is InChI=1S/C10H15N2O10P/c13-3-1-2-12(10(18)11-3)8-5(15)4(14)7(22-8)6(16)9(17)23(19,20)21/h1-2,4-9,14-17H,(H,11,13,18)(H2,19,20,21)/t4-,5+,6-,7-,8+,9?/m0/s1.
What are the key properties of [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid?
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid has a molecular weight of 354.21 g/mol, XLogP of -3.99, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid is sourced from PubChem (CID 101079717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).