(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C24H32N6O4S — CID 68728693

IUPAC(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C24H32N6O4S/c1-2-3-11-35-24-26-22(25-16-12-15(16)14-7-5-4-6-8-14)19-23(27-24)30(29-28-19)17-13-18(34-10-9-31)21(33)20(17)32/h4-8,15-18,20-21,31-33H,2-3,9-13H2,1H3,(H,25,26,27)/t15?,16?,17-,18+,20+,21-/m0/s1
InChIKeyFGDIDDXSQBCGOX-WGVYTRJYSA-N
MW500.63 g/mol
LogP2.13
Rot. Bonds11

About (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 68728693) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID68728693
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C24H32N6O4S/c1-2-3-11-35-24-26-22(25-16-12-15(16)14-7-5-4-6-8-14)19-23(27-24)30(29-28-19)17-13-18(34-10-9-31)21(33)20(17)32/h4-8,15-18,20-21,31-33H,2-3,9-13H2,1H3,(H,25,26,27)/t15?,16?,17-,18+,20+,21-/m0/s1
InChIKeyFGDIDDXSQBCGOX-WGVYTRJYSA-N
XLogP2.13
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 68728693) is (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](OCCO)[C@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is FGDIDDXSQBCGOX-WGVYTRJYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-2-3-11-35-24-26-22(25-16-12-15(16)14-7-5-4-6-8-14)19-23(27-24)30(29-28-19)17-13-18(34-10-9-31)21(33)20(17)32/h4-8,15-18,20-21,31-33H,2-3,9-13H2,1H3,(H,25,26,27)/t15?,16?,17-,18+,20+,21-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 500.63 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 68728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).