2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine

C9H25N3O9P2 — CID 174603906

IUPAC2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine
SMILESC1CCNC1.NCCCC(N)C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12N2O2.C4H9N.H4O7P2/c6-3-1-2-4(7)5(8)9;1-2-4-5-3-1;1-8(2,3)7-9(4,5)6/h4H,1-3,6-7H2,(H,8,9);5H,1-4H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyQAHHMUNCOQYMLY-UHFFFAOYSA-N
MW381.26 g/mol
LogP-1.30
Rot. Bonds6

About 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine

2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine (PubChem CID 174603906) has the molecular formula C9H25N3O9P2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine.

Molecular Properties

Compound Name2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine
PubChem CID174603906
Molecular FormulaC9H25N3O9P2
Molecular Weight381.26 g/mol
Exact Mass381.11
IUPAC Name2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine
SMILESC1CCNC1.NCCCC(N)C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12N2O2.C4H9N.H4O7P2/c6-3-1-2-4(7)5(8)9;1-2-4-5-3-1;1-8(2,3)7-9(4,5)6/h4H,1-3,6-7H2,(H,8,9);5H,1-4H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyQAHHMUNCOQYMLY-UHFFFAOYSA-N
XLogP-1.30
TPSA225.66 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 5-1.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078
potassium;2,6-diaminohexanoic acid;phosphono hydrogen phosphate
CID 88835534
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
zinc 2,5-diaminopentanoic acid
CID 56838280
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine?
The IUPAC name of 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine (CID 174603906) is 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine.
What is the SMILES notation for 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine?
The canonical SMILES for 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine is C1CCNC1.NCCCC(N)C(=O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine?
The InChIKey is QAHHMUNCOQYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2.C4H9N.H4O7P2/c6-3-1-2-4(7)5(8)9;1-2-4-5-3-1;1-8(2,3)7-9(4,5)6/h4H,1-3,6-7H2,(H,8,9);5H,1-4H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine?
2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine has a molecular weight of 381.26 g/mol, XLogP of -1.30, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentanoic acid;phosphono dihydrogen phosphate;pyrrolidine is sourced from PubChem (CID 174603906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).