1,3-diaminourea;propan-2-yl dihydrogen phosphate

C4H15N4O5P — CID 162135327

IUPAC1,3-diaminourea;propan-2-yl dihydrogen phosphate
SMILESCC(C)OP(=O)(O)O.NNC(=O)NN
InChIInChI=1S/C3H9O4P.CH6N4O/c1-3(2)7-8(4,5)6;2-4-1(6)5-3/h3H,1-2H3,(H2,4,5,6);2-3H2,(H2,4,5,6)
InChIKeyZJEVNPCNAXSWTC-UHFFFAOYSA-N
MW230.16 g/mol
LogP-1.46
Rot. Bonds2

About 1,3-diaminourea;propan-2-yl dihydrogen phosphate

1,3-diaminourea;propan-2-yl dihydrogen phosphate (PubChem CID 162135327) has the molecular formula C4H15N4O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is 1,3-diaminourea;propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,3-diaminourea;propan-2-yl dihydrogen phosphate
PubChem CID162135327
Molecular FormulaC4H15N4O5P
Molecular Weight230.16 g/mol
Exact Mass230.08
IUPAC Name1,3-diaminourea;propan-2-yl dihydrogen phosphate
SMILESCC(C)OP(=O)(O)O.NNC(=O)NN
InChIInChI=1S/C3H9O4P.CH6N4O/c1-3(2)7-8(4,5)6;2-4-1(6)5-3/h3H,1-2H3,(H2,4,5,6);2-3H2,(H2,4,5,6)
InChIKeyZJEVNPCNAXSWTC-UHFFFAOYSA-N
XLogP-1.46
TPSA159.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.16
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diaminourea;propan-2-yl dihydrogen phosphate?
The IUPAC name of 1,3-diaminourea;propan-2-yl dihydrogen phosphate (CID 162135327) is 1,3-diaminourea;propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,3-diaminourea;propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1,3-diaminourea;propan-2-yl dihydrogen phosphate is CC(C)OP(=O)(O)O.NNC(=O)NN.
What is the InChIKey of 1,3-diaminourea;propan-2-yl dihydrogen phosphate?
The InChIKey is ZJEVNPCNAXSWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O4P.CH6N4O/c1-3(2)7-8(4,5)6;2-4-1(6)5-3/h3H,1-2H3,(H2,4,5,6);2-3H2,(H2,4,5,6).
What are the key properties of 1,3-diaminourea;propan-2-yl dihydrogen phosphate?
1,3-diaminourea;propan-2-yl dihydrogen phosphate has a molecular weight of 230.16 g/mol, XLogP of -1.46, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminourea;propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 162135327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).