[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid

C16H15N7O4S — CID 25026124

IUPAC[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
SMILESCc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(NS(=O)(=O)O)c2)o1
InChIInChI=1S/C16H15N7O4S/c1-9-5-6-12(27-9)13-14-15(19-16(17)18-13)23(22-20-14)8-10-3-2-4-11(7-10)21-28(24,25)26/h2-7,21H,8H2,1H3,(H2,17,18,19)(H,24,25,26)
InChIKeyKQYAXRXERWITSK-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.63
Rot. Bonds5

About [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid

[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid (PubChem CID 25026124) has the molecular formula C16H15N7O4S and a molecular weight of 401.41 g/mol. Its IUPAC name is [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
PubChem CID25026124
Molecular FormulaC16H15N7O4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
SMILESCc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(NS(=O)(=O)O)c2)o1
InChIInChI=1S/C16H15N7O4S/c1-9-5-6-12(27-9)13-14-15(19-16(17)18-13)23(22-20-14)8-10-3-2-4-11(7-10)21-28(24,25)26/h2-7,21H,8H2,1H3,(H2,17,18,19)(H,24,25,26)
InChIKeyKQYAXRXERWITSK-UHFFFAOYSA-N
XLogP1.63
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
CID 90699493
1-[6-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]cyclobutan-1-ol
CID 44554482
tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
CID 68891589
7-(5-methylfuran-2-yl)-3-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129314427
7-(5-methylfuran-2-yl)-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 75044657
3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959
7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 58745811
methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
CID 169093595
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
CID 68894801
N-[[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]acetamide;3-[(2-fluorophenyl)methyl]-7-(1,3-oxazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 162229792
[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
CID 68892444
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163

Frequently Asked Questions

What is the IUPAC name of [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid?
The IUPAC name of [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid (CID 25026124) is [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid?
The canonical SMILES for [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid is Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(NS(=O)(=O)O)c2)o1.
What is the InChIKey of [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid?
The InChIKey is KQYAXRXERWITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O4S/c1-9-5-6-12(27-9)13-14-15(19-16(17)18-13)23(22-20-14)8-10-3-2-4-11(7-10)21-28(24,25)26/h2-7,21H,8H2,1H3,(H2,17,18,19)(H,24,25,26).
What are the key properties of [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid?
[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid has a molecular weight of 401.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 25026124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).