[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid

C7H17N5O6P2S — CID 139621159

IUPAC[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
SMILESCn1nnnc1SCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17N5O6P2S/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyYBMAYRUZJARFIF-UHFFFAOYSA-N
MW361.26 g/mol
LogP-0.69
Rot. Bonds9

About [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid

[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid (PubChem CID 139621159) has the molecular formula C7H17N5O6P2S and a molecular weight of 361.26 g/mol. Its IUPAC name is [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
PubChem CID139621159
Molecular FormulaC7H17N5O6P2S
Molecular Weight361.26 g/mol
Exact Mass361.04
IUPAC Name[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
SMILESCn1nnnc1SCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17N5O6P2S/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyYBMAYRUZJARFIF-UHFFFAOYSA-N
XLogP-0.69
TPSA170.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid (CID 139621159) is [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid is Cn1nnnc1SCCCCNC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid?
The InChIKey is YBMAYRUZJARFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5O6P2S/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid?
[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 361.26 g/mol, XLogP of -0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 139621159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).