2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole

C17H18ClN5O3S2 — CID 87303040

IUPAC2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C17H18ClN5O3S2/c1-8-4-27-16(22-8)28-5-9-11-12(26-17(2,3)25-11)15(24-9)23-7-21-10-13(18)19-6-20-14(10)23/h4,6-7,9,11-12,15H,5H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyJYMOPKCNYSGXMK-SDBHATRESA-N
MW439.95 g/mol
LogP3.45
Rot. Bonds4

About 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole

2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole (PubChem CID 87303040) has the molecular formula C17H18ClN5O3S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
PubChem CID87303040
Molecular FormulaC17H18ClN5O3S2
Molecular Weight439.95 g/mol
Exact Mass439.05
IUPAC Name2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C17H18ClN5O3S2/c1-8-4-27-16(22-8)28-5-9-11-12(26-17(2,3)25-11)15(24-9)23-7-21-10-13(18)19-6-20-14(10)23/h4,6-7,9,11-12,15H,5H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyJYMOPKCNYSGXMK-SDBHATRESA-N
XLogP3.45
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole (CID 87303040) is 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole is Cc1csc(SC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)n1.
What is the InChIKey of 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is JYMOPKCNYSGXMK-SDBHATRESA-N. The full InChI is InChI=1S/C17H18ClN5O3S2/c1-8-4-27-16(22-8)28-5-9-11-12(26-17(2,3)25-11)15(24-9)23-7-21-10-13(18)19-6-20-14(10)23/h4,6-7,9,11-12,15H,5H2,1-3H3/t9-,11-,12-,15-/m1/s1.
What are the key properties of 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole?
2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 439.95 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 87303040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).