[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate

C5H12NO6P — CID 45093316

IUPAC[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C5H12NO6P/c7-4-1-6-3(5(4)8)2-12-13(9,10)11/h3-8H,1-2H2,(H2,9,10,11)/t3-,4+,5-/m1/s1
InChIKeyXMOGMJZMSFFUHF-MROZADKFSA-N
MW213.13 g/mol
LogP-2.21
Rot. Bonds3

About [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 45093316) has the molecular formula C5H12NO6P and a molecular weight of 213.13 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID45093316
Molecular FormulaC5H12NO6P
Molecular Weight213.13 g/mol
Exact Mass213.04
IUPAC Name[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C5H12NO6P/c7-4-1-6-3(5(4)8)2-12-13(9,10)11/h3-8H,1-2H2,(H2,9,10,11)/t3-,4+,5-/m1/s1
InChIKeyXMOGMJZMSFFUHF-MROZADKFSA-N
XLogP-2.21
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-
CID 446222
2,5-Dideoxy-2,5-Imino-D-Mannitol
CID 124702
1,4-Dideoxy-1,4-imino-d-arabinitol
CID 451991
(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 127716
2,5-Dideoxy-2,5-Imino-D-Glucitol
CID 11073745
2,5-dideoxy-2,5-imino-D-altritol
CID 10261406
2-(Hydroxymethyl)pyrrolidine-3,4-diol
CID 1335
Dideoxy-Imino-Lyxitol
CID 9882222
1,4-Dideoxy-1,4-imino-D-arabinitol hydrochloride
CID 11953777
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 445074
3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)-
CID 452009
(2R,3S,4R)-2-((R)-1-Hydroxyethyl)pyrrolidine-3,4-diol
CID 483390

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate (CID 45093316) is [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is XMOGMJZMSFFUHF-MROZADKFSA-N. The full InChI is InChI=1S/C5H12NO6P/c7-4-1-6-3(5(4)8)2-12-13(9,10)11/h3-8H,1-2H2,(H2,9,10,11)/t3-,4+,5-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 213.13 g/mol, XLogP of -2.21, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 45093316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).