1,2-diaminopropyl phosphono hydrogen phosphate

C3H12N2O7P2 — CID 118556685

IUPAC1,2-diaminopropyl phosphono hydrogen phosphate
SMILESCC(N)C(N)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H12N2O7P2/c1-2(4)3(5)11-14(9,10)12-13(6,7)8/h2-3H,4-5H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyPFWRSSMGSJRYSV-UHFFFAOYSA-N
MW250.08 g/mol
LogP-1.16
Rot. Bonds5

About 1,2-diaminopropyl phosphono hydrogen phosphate

1,2-diaminopropyl phosphono hydrogen phosphate (PubChem CID 118556685) has the molecular formula C3H12N2O7P2 and a molecular weight of 250.08 g/mol. Its IUPAC name is 1,2-diaminopropyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name1,2-diaminopropyl phosphono hydrogen phosphate
PubChem CID118556685
Molecular FormulaC3H12N2O7P2
Molecular Weight250.08 g/mol
Exact Mass250.01
IUPAC Name1,2-diaminopropyl phosphono hydrogen phosphate
SMILESCC(N)C(N)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H12N2O7P2/c1-2(4)3(5)11-14(9,10)12-13(6,7)8/h2-3H,4-5H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyPFWRSSMGSJRYSV-UHFFFAOYSA-N
XLogP-1.16
TPSA165.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diaminopropyl phosphono hydrogen phosphate?
The IUPAC name of 1,2-diaminopropyl phosphono hydrogen phosphate (CID 118556685) is 1,2-diaminopropyl phosphono hydrogen phosphate.
What is the SMILES notation for 1,2-diaminopropyl phosphono hydrogen phosphate?
The canonical SMILES for 1,2-diaminopropyl phosphono hydrogen phosphate is CC(N)C(N)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 1,2-diaminopropyl phosphono hydrogen phosphate?
The InChIKey is PFWRSSMGSJRYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H12N2O7P2/c1-2(4)3(5)11-14(9,10)12-13(6,7)8/h2-3H,4-5H2,1H3,(H,9,10)(H2,6,7,8).
What are the key properties of 1,2-diaminopropyl phosphono hydrogen phosphate?
1,2-diaminopropyl phosphono hydrogen phosphate has a molecular weight of 250.08 g/mol, XLogP of -1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminopropyl phosphono hydrogen phosphate is sourced from PubChem (CID 118556685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).