[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

C6H15NO10P2 — CID 131953449

IUPAC[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1N[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1
InChIKeyJDMJAXIARMVOFV-OMMKOOBNSA-N
MW323.13 g/mol
LogP-2.73
Rot. Bonds6

About [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 131953449) has the molecular formula C6H15NO10P2 and a molecular weight of 323.13 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID131953449
Molecular FormulaC6H15NO10P2
Molecular Weight323.13 g/mol
Exact Mass323.02
IUPAC Name[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1N[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1
InChIKeyJDMJAXIARMVOFV-OMMKOOBNSA-N
XLogP-2.73
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.13
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 131953449) is [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@@H]1N[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is JDMJAXIARMVOFV-OMMKOOBNSA-N. The full InChI is InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 323.13 g/mol, XLogP of -2.73, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).