(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

C24H31N7O4S — CID 70113362

IUPAC(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)NCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H31N7O4S/c1-2-10-36-24-27-21(26-16-11-14(16)13-6-4-3-5-7-13)18-22(28-24)31(30-29-18)17-12-15(19(33)20(17)34)23(35)25-8-9-32/h3-7,14-17,19-20,32-34H,2,8-12H2,1H3,(H,25,35)(H,26,27,28)/t14?,15-,16?,17+,19+,20-/m0/s1
InChIKeyZMUKAKQEJJNERV-HXMJNIPZSA-N
MW513.62 g/mol
LogP1.08
Rot. Bonds10

About (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (PubChem CID 70113362) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
PubChem CID70113362
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)NCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H31N7O4S/c1-2-10-36-24-27-21(26-16-11-14(16)13-6-4-3-5-7-13)18-22(28-24)31(30-29-18)17-12-15(19(33)20(17)34)23(35)25-8-9-32/h3-7,14-17,19-20,32-34H,2,8-12H2,1H3,(H,25,35)(H,26,27,28)/t14?,15-,16?,17+,19+,20-/m0/s1
InChIKeyZMUKAKQEJJNERV-HXMJNIPZSA-N
XLogP1.08
TPSA158.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (CID 70113362) is (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is CCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)NCCO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The InChIKey is ZMUKAKQEJJNERV-HXMJNIPZSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-2-10-36-24-27-21(26-16-11-14(16)13-6-4-3-5-7-13)18-22(28-24)31(30-29-18)17-12-15(19(33)20(17)34)23(35)25-8-9-32/h3-7,14-17,19-20,32-34H,2,8-12H2,1H3,(H,25,35)(H,26,27,28)/t14?,15-,16?,17+,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
(1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2,3-dihydroxy-N-(2-hydroxyethyl)-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 70113362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).