(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

C15H22N10O — CID 86296048

IUPAC(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESCn1nnnc1Cn1nnc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H22N10O/c1-15(2,3)14-16-12(24-6-5-9(26)7-24)11-13(17-14)25(21-19-11)8-10-18-20-22-23(10)4/h9,26H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyMAYZWDRUFKUGGP-VIFPVBQESA-N
MW358.41 g/mol
LogP-0.34
Rot. Bonds3

About (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (PubChem CID 86296048) has the molecular formula C15H22N10O and a molecular weight of 358.41 g/mol. Its IUPAC name is (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
PubChem CID86296048
Molecular FormulaC15H22N10O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESCn1nnnc1Cn1nnc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H22N10O/c1-15(2,3)14-16-12(24-6-5-9(26)7-24)11-13(17-14)25(21-19-11)8-10-18-20-22-23(10)4/h9,26H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyMAYZWDRUFKUGGP-VIFPVBQESA-N
XLogP-0.34
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (CID 86296048) is (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is Cn1nnnc1Cn1nnc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The InChIKey is MAYZWDRUFKUGGP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N10O/c1-15(2,3)14-16-12(24-6-5-9(26)7-24)11-13(17-14)25(21-19-11)8-10-18-20-22-23(10)4/h9,26H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
(3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol has a molecular weight of 358.41 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86296048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).