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

C22H26N10O2S — CID 24786234

IUPAC(1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H26N10O2S/c1-2-8-35-22-24-20(23-14-9-12(14)11-6-4-3-5-7-11)16-21(25-22)32(31-26-16)15-10-13(17(33)18(15)34)19-27-29-30-28-19/h3-7,12-15,17-18,33-34H,2,8-10H2,1H3,(H,23,24,25)(H,27,28,29,30)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeySAVVNOCOOLKEPU-SSDGSGIASA-N
MW494.59 g/mol
LogP1.65
Rot. Bonds8

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

(1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol (PubChem CID 24786234) has the molecular formula C22H26N10O2S and a molecular weight of 494.59 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
PubChem CID24786234
Molecular FormulaC22H26N10O2S
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Name(1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H26N10O2S/c1-2-8-35-22-24-20(23-14-9-12(14)11-6-4-3-5-7-11)16-21(25-22)32(31-26-16)15-10-13(17(33)18(15)34)19-27-29-30-28-19/h3-7,12-15,17-18,33-34H,2,8-10H2,1H3,(H,23,24,25)(H,27,28,29,30)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeySAVVNOCOOLKEPU-SSDGSGIASA-N
XLogP1.65
TPSA163.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol (CID 24786234) is (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nn[nH]n4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
The InChIKey is SAVVNOCOOLKEPU-SSDGSGIASA-N. The full InChI is InChI=1S/C22H26N10O2S/c1-2-8-35-22-24-20(23-14-9-12(14)11-6-4-3-5-7-11)16-21(25-22)32(31-26-16)15-10-13(17(33)18(15)34)19-27-29-30-28-19/h3-7,12-15,17-18,33-34H,2,8-10H2,1H3,(H,23,24,25)(H,27,28,29,30)/t12-,13-,14+,15+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol has a molecular weight of 494.59 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2H-tetrazol-5-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 24786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).