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

C23H31N7O2S — CID 70103516

IUPAC(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](CCN)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C23H31N7O2S/c1-2-10-33-23-26-21(25-16-12-15(16)13-6-4-3-5-7-13)18-22(27-23)30(29-28-18)17-11-14(8-9-24)19(31)20(17)32/h3-7,14-17,19-20,31-32H,2,8-12,24H2,1H3,(H,25,26,27)/t14-,15?,16?,17+,19+,20-/m1/s1
InChIKeyCRKSWKWUEVJNAC-QAERVNSISA-N
MW469.62 g/mol
LogP2.32
Rot. Bonds9

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

(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 70103516) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
PubChem CID70103516
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Name(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILESCCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](CCN)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C23H31N7O2S/c1-2-10-33-23-26-21(25-16-12-15(16)13-6-4-3-5-7-13)18-22(27-23)30(29-28-18)17-11-14(8-9-24)19(31)20(17)32/h3-7,14-17,19-20,31-32H,2,8-12,24H2,1H3,(H,25,26,27)/t14-,15?,16?,17+,19+,20-/m1/s1
InChIKeyCRKSWKWUEVJNAC-QAERVNSISA-N
XLogP2.32
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 70103516) is (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is CCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](CCN)[C@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
The InChIKey is CRKSWKWUEVJNAC-QAERVNSISA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-2-10-33-23-26-21(25-16-12-15(16)13-6-4-3-5-7-13)18-22(27-23)30(29-28-18)17-11-14(8-9-24)19(31)20(17)32/h3-7,14-17,19-20,31-32H,2,8-12,24H2,1H3,(H,25,26,27)/t14-,15?,16?,17+,19+,20-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 469.62 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(2-aminoethyl)-5-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 70103516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).