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

C22H27N7O3S — CID 20690429

IUPAC(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H27N7O3S/c1-2-8-33-22-25-20(24-14-9-12(14)11-6-4-3-5-7-11)16-21(26-22)29(28-27-16)15-10-13(19(23)32)17(30)18(15)31/h3-7,12-15,17-18,30-31H,2,8-10H2,1H3,(H2,23,32)(H,24,25,26)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeyFCAKQNAVWYYTER-SSDGSGIASA-N
MW469.57 g/mol
LogP1.46
Rot. Bonds8

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

(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (PubChem CID 20690429) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-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-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
PubChem CID20690429
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H27N7O3S/c1-2-8-33-22-25-20(24-14-9-12(14)11-6-4-3-5-7-11)16-21(26-22)29(28-27-16)15-10-13(19(23)32)17(30)18(15)31/h3-7,12-15,17-18,30-31H,2,8-10H2,1H3,(H2,23,32)(H,24,25,26)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeyFCAKQNAVWYYTER-SSDGSGIASA-N
XLogP1.46
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-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-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (CID 20690429) is (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-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-4-[7-[[(1R,2S)-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-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
The InChIKey is FCAKQNAVWYYTER-SSDGSGIASA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-2-8-33-22-25-20(24-14-9-12(14)11-6-4-3-5-7-11)16-21(26-22)29(28-27-16)15-10-13(19(23)32)17(30)18(15)31/h3-7,12-15,17-18,30-31H,2,8-10H2,1H3,(H2,23,32)(H,24,25,26)/t12-,13-,14+,15+,17+,18-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?
(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 20690429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).