1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate

C24H38N2O14P2 — CID 58461580

IUPAC1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate
SMILESCC([NH+](Cc1cc(O)c(CO)cc1O)C(CO)C(CO)[NH+](Cc1cc(CO)c(O)cc1O)C(C)P(=O)([O-])O)P(=O)([O-])O
InChIInChI=1S/C24H38N2O14P2/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40)
InChIKeyDWSQDQOJZBFKRC-UHFFFAOYSA-N
MW640.52 g/mol
LogP-4.53
Rot. Bonds15

About 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate

1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate (PubChem CID 58461580) has the molecular formula C24H38N2O14P2 and a molecular weight of 640.52 g/mol. Its IUPAC name is 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate.

Molecular Properties

Compound Name1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate
PubChem CID58461580
Molecular FormulaC24H38N2O14P2
Molecular Weight640.52 g/mol
Exact Mass640.18
IUPAC Name1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate
SMILESCC([NH+](Cc1cc(O)c(CO)cc1O)C(CO)C(CO)[NH+](Cc1cc(CO)c(O)cc1O)C(C)P(=O)([O-])O)P(=O)([O-])O
InChIInChI=1S/C24H38N2O14P2/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40)
InChIKeyDWSQDQOJZBFKRC-UHFFFAOYSA-N
XLogP-4.53
TPSA291.44 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 5-4.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate?
The IUPAC name of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate (CID 58461580) is 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate.
What is the SMILES notation for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate?
The canonical SMILES for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate is CC([NH+](Cc1cc(O)c(CO)cc1O)C(CO)C(CO)[NH+](Cc1cc(CO)c(O)cc1O)C(C)P(=O)([O-])O)P(=O)([O-])O.
What is the InChIKey of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate?
The InChIKey is DWSQDQOJZBFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O14P2/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40).
What are the key properties of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate?
1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate has a molecular weight of 640.52 g/mol, XLogP of -4.53, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate is sourced from PubChem (CID 58461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).