3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol

C19H23N7O3S2 — CID 143496350

IUPAC3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol
SMILESCCOC(O)(CCn1c(Sc2nc3cncc(C)c3s2)nc2c(N)ncnc21)OCC
InChIInChI=1S/C19H23N7O3S2/c1-4-28-19(27,29-5-2)6-7-26-16-13(15(20)22-10-23-16)25-17(26)31-18-24-12-9-21-8-11(3)14(12)30-18/h8-10,27H,4-7H2,1-3H3,(H2,20,22,23)
InChIKeyQXCCAZLPWPXUKL-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.98
Rot. Bonds9

About 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol

3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol (PubChem CID 143496350) has the molecular formula C19H23N7O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol.

Molecular Properties

Compound Name3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol
PubChem CID143496350
Molecular FormulaC19H23N7O3S2
Molecular Weight461.57 g/mol
Exact Mass461.13
IUPAC Name3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol
SMILESCCOC(O)(CCn1c(Sc2nc3cncc(C)c3s2)nc2c(N)ncnc21)OCC
InChIInChI=1S/C19H23N7O3S2/c1-4-28-19(27,29-5-2)6-7-26-16-13(15(20)22-10-23-16)25-17(26)31-18-24-12-9-21-8-11(3)14(12)30-18/h8-10,27H,4-7H2,1-3H3,(H2,20,22,23)
InChIKeyQXCCAZLPWPXUKL-UHFFFAOYSA-N
XLogP2.98
TPSA134.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol?
The IUPAC name of 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol (CID 143496350) is 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol.
What is the SMILES notation for 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol?
The canonical SMILES for 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol is CCOC(O)(CCn1c(Sc2nc3cncc(C)c3s2)nc2c(N)ncnc21)OCC.
What is the InChIKey of 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol?
The InChIKey is QXCCAZLPWPXUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S2/c1-4-28-19(27,29-5-2)6-7-26-16-13(15(20)22-10-23-16)25-17(26)31-18-24-12-9-21-8-11(3)14(12)30-18/h8-10,27H,4-7H2,1-3H3,(H2,20,22,23).
What are the key properties of 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol?
3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol has a molecular weight of 461.57 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol is sourced from PubChem (CID 143496350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).