[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium

C3H17NO20P7+ — CID 173288997

IUPAC[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium
SMILESO=P(O)(O)C(N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.O=[PH+]O
InChIInChI=1S/C3H15NO18P6.HO2P/c5-23(6,7)1(24(8,9)10)4(2(25(11,12)13)26(14,15)16)3(27(17,18)19)28(20,21)22;1-3-2/h1-3H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);3H/p+1
InChIKeyAVDQOGFTYJMDAZ-UHFFFAOYSA-O
MW603.97 g/mol
LogP-2.88
Rot. Bonds9

About [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium

[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium (PubChem CID 173288997) has the molecular formula C3H17NO20P7+ and a molecular weight of 603.97 g/mol. Its IUPAC name is [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium.

Molecular Properties

Compound Name[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium
PubChem CID173288997
Molecular FormulaC3H17NO20P7+
Molecular Weight603.97 g/mol
Exact Mass603.85
IUPAC Name[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium
SMILESO=P(O)(O)C(N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.O=[PH+]O
InChIInChI=1S/C3H15NO18P6.HO2P/c5-23(6,7)1(24(8,9)10)4(2(25(11,12)13)26(14,15)16)3(27(17,18)19)28(20,21)22;1-3-2/h1-3H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);3H/p+1
InChIKeyAVDQOGFTYJMDAZ-UHFFFAOYSA-O
XLogP-2.88
TPSA385.72 Ų
H-Bond Donors13
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.97
LogP ≤ 5-2.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium?
The IUPAC name of [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium (CID 173288997) is [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium.
What is the SMILES notation for [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium?
The canonical SMILES for [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium is O=P(O)(O)C(N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.O=[PH+]O.
What is the InChIKey of [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium?
The InChIKey is AVDQOGFTYJMDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H15NO18P6.HO2P/c5-23(6,7)1(24(8,9)10)4(2(25(11,12)13)26(14,15)16)3(27(17,18)19)28(20,21)22;1-3-2/h1-3H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);3H/p+1.
What are the key properties of [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium?
[[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium has a molecular weight of 603.97 g/mol, XLogP of -2.88, 9 rotatable bonds, 13 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid;hydroxy(oxo)phosphanium is sourced from PubChem (CID 173288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).