[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C18H31N3O13P+ — CID 134972299

IUPAC[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)C[C@@H](O)C[C@@H]3[NH2+][C@@H](C(O)CO)C(O)C3O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C18H30N3O13P/c22-4-9(24)12-15(28)13(26)8(19-12)3-7(23)6-35(31,32)33-5-10-14(27)16(29)17(34-10)21-2-1-11(25)20-18(21)30/h1-2,7-10,12-17,19,22-24,26-29H,3-6H2,(H,31,32)(H,20,25,30)/p+1/t7-,8-,9?,10+,12-,13?,14?,15?,16?,17+/m0/s1
InChIKeyFXPRTARXOBFMPF-AXMFWYLISA-O
MW528.43 g/mol
LogP-6.50
Rot. Bonds10

About [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 134972299) has the molecular formula C18H31N3O13P+ and a molecular weight of 528.43 g/mol. Its IUPAC name is [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
PubChem CID134972299
Molecular FormulaC18H31N3O13P+
Molecular Weight528.43 g/mol
Exact Mass528.16
IUPAC Name[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)C[C@@H](O)C[C@@H]3[NH2+][C@@H](C(O)CO)C(O)C3O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C18H30N3O13P/c22-4-9(24)12-15(28)13(26)8(19-12)3-7(23)6-35(31,32)33-5-10-14(27)16(29)17(34-10)21-2-1-11(25)20-18(21)30/h1-2,7-10,12-17,19,22-24,26-29H,3-6H2,(H,31,32)(H,20,25,30)/p+1/t7-,8-,9?,10+,12-,13?,14?,15?,16?,17+/m0/s1
InChIKeyFXPRTARXOBFMPF-AXMFWYLISA-O
XLogP-6.50
TPSA268.84 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 5-6.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 134972299) is [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)C[C@@H](O)C[C@@H]3[NH2+][C@@H](C(O)CO)C(O)C3O)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is FXPRTARXOBFMPF-AXMFWYLISA-O. The full InChI is InChI=1S/C18H30N3O13P/c22-4-9(24)12-15(28)13(26)8(19-12)3-7(23)6-35(31,32)33-5-10-14(27)16(29)17(34-10)21-2-1-11(25)20-18(21)30/h1-2,7-10,12-17,19,22-24,26-29H,3-6H2,(H,31,32)(H,20,25,30)/p+1/t7-,8-,9?,10+,12-,13?,14?,15?,16?,17+/m0/s1.
What are the key properties of [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
[(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 528.43 g/mol, XLogP of -6.50, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-2-hydroxypropyl]-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 134972299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).