(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate

C3H14N2O7P2 — CID 87392174

IUPAC(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate
SMILESNCC(N)C(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C3H12N2O6P2.H2O/c4-1-2(5)3(12(6,7)8)13(9,10)11;/h2-3H,1,4-5H2,(H2,6,7,8)(H2,9,10,11);1H2
InChIKeyIQTCTHJSBSPVTD-UHFFFAOYSA-N
MW252.10 g/mol
LogP-2.87
Rot. Bonds4

About (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate

(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate (PubChem CID 87392174) has the molecular formula C3H14N2O7P2 and a molecular weight of 252.10 g/mol. Its IUPAC name is (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate.

Molecular Properties

Compound Name(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate
PubChem CID87392174
Molecular FormulaC3H14N2O7P2
Molecular Weight252.10 g/mol
Exact Mass252.03
IUPAC Name(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate
SMILESNCC(N)C(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C3H12N2O6P2.H2O/c4-1-2(5)3(12(6,7)8)13(9,10)11;/h2-3H,1,4-5H2,(H2,6,7,8)(H2,9,10,11);1H2
InChIKeyIQTCTHJSBSPVTD-UHFFFAOYSA-N
XLogP-2.87
TPSA198.60 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.10
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid
CID 57057992
aminomethylphosphonic acid;hydrate
CID 172785575
(1-amino-4-phosphonobutyl)phosphonic acid
CID 11075308
aminomethylphosphonic acid;azane
CID 173452353
[(2R)-3-amino-2-fluoropropyl]phosphonic acid
CID 122184355
[(2R)-1-aminopropan-2-yl]oxymethylphosphonic acid
CID 141337782
[(2R)-2-amino-3-methylbutyl]phosphonic acid
CID 102215252
guanidine;phosphoric acid;propane-1,2-diamine
CID 87429933
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
[azanyl(dideuterio)(113C)methyl]phosphonic acid
CID 172990165
(3-amino-1,1,1-trifluoropropan-2-yl)phosphonic acid
CID 154314425
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852

Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate?
The IUPAC name of (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate (CID 87392174) is (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate.
What is the SMILES notation for (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate?
The canonical SMILES for (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate is NCC(N)C(P(=O)(O)O)P(=O)(O)O.O.
What is the InChIKey of (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate?
The InChIKey is IQTCTHJSBSPVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H12N2O6P2.H2O/c4-1-2(5)3(12(6,7)8)13(9,10)11;/h2-3H,1,4-5H2,(H2,6,7,8)(H2,9,10,11);1H2.
What are the key properties of (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate?
(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate has a molecular weight of 252.10 g/mol, XLogP of -2.87, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate is sourced from PubChem (CID 87392174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).