sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride

C4H19N3NaO16P5 — CID 175158289

IUPACsodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride
SMILESNCCNCCNOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C4H18N3O16P5.Na.H/c5-1-2-6-3-4-7-19-25(11,12)21-27(15,16)23-28(17,18)22-26(13,14)20-24(8,9)10;;/h6-7H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H2,8,9,10);;/q;+1;-1
InChIKeySMLFNQVKMQSQAO-UHFFFAOYSA-N
MW543.06 g/mol
LogP-4.27
Rot. Bonds15

About sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride

sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride (PubChem CID 175158289) has the molecular formula C4H19N3NaO16P5 and a molecular weight of 543.06 g/mol. Its IUPAC name is sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride.

Molecular Properties

Compound Namesodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride
PubChem CID175158289
Molecular FormulaC4H19N3NaO16P5
Molecular Weight543.06 g/mol
Exact Mass542.94
IUPAC Namesodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride
SMILESNCCNCCNOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C4H18N3O16P5.Na.H/c5-1-2-6-3-4-7-19-25(11,12)21-27(15,16)23-28(17,18)22-26(13,14)20-24(8,9)10;;/h6-7H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H2,8,9,10);;/q;+1;-1
InChIKeySMLFNQVKMQSQAO-UHFFFAOYSA-N
XLogP-4.27
TPSA302.96 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 5-4.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

sodium;[2-[2-(2-aminoethylamino)ethylamino]ethylamino]oxy-hexylphosphinic acid;hydride
CID 173095096
[2-(2-aminoethylamino)ethylamino]oxy-propylphosphinic acid
CID 175606321
potassium;[2-(2-aminoethylamino)ethylamino]oxy-pentylphosphinic acid;hydride
CID 173094919
magnesium;[2-(2-aminoethylamino)ethylamino]oxy-pentylphosphinic acid;hydride
CID 175098110
N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
CID 53249534
dipotassium;sodium;hydride;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174808221
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
(2-aminoethylamino) dihydrogen phosphate;platinum
CID 175317533
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
sodium;diphosphono hydrogen phosphate;hydride;phosphono dihydrogen phosphate
CID 174910527
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 170843855
CID 170843855

Frequently Asked Questions

What is the IUPAC name of sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride?
The IUPAC name of sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride (CID 175158289) is sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride.
What is the SMILES notation for sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride?
The canonical SMILES for sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride is NCCNCCNOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride?
The InChIKey is SMLFNQVKMQSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H18N3O16P5.Na.H/c5-1-2-6-3-4-7-19-25(11,12)21-27(15,16)23-28(17,18)22-26(13,14)20-24(8,9)10;;/h6-7H,1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H2,8,9,10);;/q;+1;-1.
What are the key properties of sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride?
sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride has a molecular weight of 543.06 g/mol, XLogP of -4.27, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[2-(2-aminoethylamino)ethylamino] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride is sourced from PubChem (CID 175158289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).