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

C22H26N6O4S — CID 20690446

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-carboxylic acid
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H26N6O4S/c1-2-8-33-22-24-19(23-14-9-12(14)11-6-4-3-5-7-11)16-20(25-22)28(27-26-16)15-10-13(21(31)32)17(29)18(15)30/h3-7,12-15,17-18,29-30H,2,8-10H2,1H3,(H,31,32)(H,23,24,25)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeyKERJWBKULGUMDV-SSDGSGIASA-N
MW470.56 g/mol
LogP2.06
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-carboxylic acid

(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 20690446) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 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-carboxylic acid.

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-carboxylic acid
PubChem CID20690446
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
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-carboxylic acid
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H26N6O4S/c1-2-8-33-22-24-19(23-14-9-12(14)11-6-4-3-5-7-11)16-20(25-22)28(27-26-16)15-10-13(21(31)32)17(29)18(15)30/h3-7,12-15,17-18,29-30H,2,8-10H2,1H3,(H,31,32)(H,23,24,25)/t12-,13-,14+,15+,17+,18-/m0/s1
InChIKeyKERJWBKULGUMDV-SSDGSGIASA-N
XLogP2.06
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.06
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-carboxylic acid 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-carboxylic acid?
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-carboxylic acid (CID 20690446) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(=O)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-carboxylic acid?
The InChIKey is KERJWBKULGUMDV-SSDGSGIASA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-2-8-33-22-24-19(23-14-9-12(14)11-6-4-3-5-7-11)16-20(25-22)28(27-26-16)15-10-13(21(31)32)17(29)18(15)30/h3-7,12-15,17-18,29-30H,2,8-10H2,1H3,(H,31,32)(H,23,24,25)/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-carboxylic acid?
(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of 2.06, 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-carboxylic acid is sourced from PubChem (CID 20690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).