tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate

C9H17N3Na4O8P2S — CID 173338639

IUPACtetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate
SMILESO.O.O=P([O-])([O-])C(NCCCCSc1ncccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H17N3O6P2S.4Na.2H2O/c13-19(14,15)9(20(16,17)18)12-4-1-2-7-21-8-10-5-3-6-11-8;;;;;;/h3,5-6,9,12H,1-2,4,7H2,(H2,13,14,15)(H2,16,17,18);;;;;2*1H2/q;4*+1;;/p-4
InChIKeyYGWBDVABAZYKAN-UHFFFAOYSA-J
MW481.22 g/mol
LogP-15.58
Rot. Bonds9

About tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate

tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate (PubChem CID 173338639) has the molecular formula C9H17N3Na4O8P2S and a molecular weight of 481.22 g/mol. Its IUPAC name is tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate.

Molecular Properties

Compound Nametetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate
PubChem CID173338639
Molecular FormulaC9H17N3Na4O8P2S
Molecular Weight481.22 g/mol
Exact Mass480.98
IUPAC Nametetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate
SMILESO.O.O=P([O-])([O-])C(NCCCCSc1ncccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H17N3O6P2S.4Na.2H2O/c13-19(14,15)9(20(16,17)18)12-4-1-2-7-21-8-10-5-3-6-11-8;;;;;;/h3,5-6,9,12H,1-2,4,7H2,(H2,13,14,15)(H2,16,17,18);;;;;2*1H2/q;4*+1;;/p-4
InChIKeyYGWBDVABAZYKAN-UHFFFAOYSA-J
XLogP-15.58
TPSA227.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 5-15.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate?
The IUPAC name of tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate (CID 173338639) is tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate.
What is the SMILES notation for tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate?
The canonical SMILES for tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate is O.O.O=P([O-])([O-])C(NCCCCSc1ncccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate?
The InChIKey is YGWBDVABAZYKAN-UHFFFAOYSA-J. The full InChI is InChI=1S/C9H17N3O6P2S.4Na.2H2O/c13-19(14,15)9(20(16,17)18)12-4-1-2-7-21-8-10-5-3-6-11-8;;;;;;/h3,5-6,9,12H,1-2,4,7H2,(H2,13,14,15)(H2,16,17,18);;;;;2*1H2/q;4*+1;;/p-4.
What are the key properties of tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate?
tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate has a molecular weight of 481.22 g/mol, XLogP of -15.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;N-(diphosphonatomethyl)-4-pyrimidin-2-ylsulfanylbutan-1-amine;dihydrate is sourced from PubChem (CID 173338639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).