[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate

C6H12N3O4P — CID 845

IUPAC[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
SMILESNC(COP(=O)(O)O)Cc1cnc[nH]1
InChIInChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)
InChIKeyCWNDERHTHMWBSI-UHFFFAOYSA-N
MW221.15 g/mol
LogP-0.61
Rot. Bonds5

About [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate

[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate (PubChem CID 845) has the molecular formula C6H12N3O4P and a molecular weight of 221.15 g/mol. Its IUPAC name is [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
PubChem CID845
Molecular FormulaC6H12N3O4P
Molecular Weight221.15 g/mol
Exact Mass221.06
IUPAC Name[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
SMILESNC(COP(=O)(O)O)Cc1cnc[nH]1
InChIInChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)
InChIKeyCWNDERHTHMWBSI-UHFFFAOYSA-N
XLogP-0.61
TPSA121.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid
CID 68817675
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
1-chloro-3-(1H-imidazol-5-yl)propan-2-amine;dihydrochloride
CID 19812378
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate (CID 845) is [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate is NC(COP(=O)(O)O)Cc1cnc[nH]1.
What is the InChIKey of [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate?
The InChIKey is CWNDERHTHMWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12).
What are the key properties of [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate?
[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate has a molecular weight of 221.15 g/mol, XLogP of -0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate is sourced from PubChem (CID 845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).