disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate

C3H13NNa2O9P2 — CID 45358001

IUPACdisodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
SMILESNCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.[Na+].[Na+]
InChIInChI=1S/C3H11NO7P2.2Na.2H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;2*1H2/q;2*+1;;/p-2
InChIKeyBOAMKQBOELBRBL-UHFFFAOYSA-L
MW315.06 g/mol
LogP-10.57
Rot. Bonds4

About disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate

disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate (PubChem CID 45358001) has the molecular formula C3H13NNa2O9P2 and a molecular weight of 315.06 g/mol. Its IUPAC name is disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate.

Molecular Properties

Compound Namedisodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
PubChem CID45358001
Molecular FormulaC3H13NNa2O9P2
Molecular Weight315.06 g/mol
Exact Mass314.99
IUPAC Namedisodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
SMILESNCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.[Na+].[Na+]
InChIInChI=1S/C3H11NO7P2.2Na.2H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;2*1H2/q;2*+1;;/p-2
InChIKeyBOAMKQBOELBRBL-UHFFFAOYSA-L
XLogP-10.57
TPSA229.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 5-10.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
CID 72645123
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;hydrate
CID 140533737
zinc [3-(dimethylamino)-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
CID 46918109
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
ethane-1,2-diamine;hydrogen phosphate;platinum(2+)
CID 175317536
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
CID 139914990
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
CID 140752657
[3-amino-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]propyl]-phenoxyphosphinic acid
CID 16754559

Frequently Asked Questions

What is the IUPAC name of disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate?
The IUPAC name of disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate (CID 45358001) is disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate.
What is the SMILES notation for disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate?
The canonical SMILES for disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate is NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.[Na+].[Na+].
What is the InChIKey of disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate?
The InChIKey is BOAMKQBOELBRBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H11NO7P2.2Na.2H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate?
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate has a molecular weight of 315.06 g/mol, XLogP of -10.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate is sourced from PubChem (CID 45358001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).