4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine

C33H32ClN3O4S — CID 59440389

About 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine

4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine (PubChem CID 59440389) has the molecular formula C33H32ClN3O4S and a molecular weight of 602.16 g/mol. Its IUPAC name is 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine
• PubChem CID: 59440389
• Molecular Formula: C33H32ClN3O4S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.18
• IUPAC Name: 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine
• SMILES: C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1scc2c(Cl)nc(N)nc12
• InChI: InChI=1S/C33H32ClN3O4S/c1-33(40-19-24-15-9-4-10-16-24)29(39-18-23-13-7-3-8-14-23)26(20-38-17-22-11-5-2-6-12-22)41-30(33)28-27-25(21-42-28)31(34)37-32(35)36-27/h2-16,21,26,29-30H,17-20H2,1H3,(H2,35,36)/t26-,29-,30+,33-/m1/s1
• InChIKey: SXKJVINLEBJGCB-LBQRHCPBSA-N
• XLogP: 7.14
• TPSA: 88.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine?

The IUPAC name of 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine (CID 59440389) is 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine?

The canonical SMILES for 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine is C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1scc2c(Cl)nc(N)nc12.

What is the InChIKey of 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine?

The InChIKey is SXKJVINLEBJGCB-LBQRHCPBSA-N. The full InChI is InChI=1S/C33H32ClN3O4S/c1-33(40-19-24-15-9-4-10-16-24)29(39-18-23-13-7-3-8-14-23)26(20-38-17-22-11-5-2-6-12-22)41-30(33)28-27-25(21-42-28)31(34)37-32(35)36-27/h2-16,21,26,29-30H,17-20H2,1H3,(H2,35,36)/t26-,29-,30+,33-/m1/s1.

What are the key properties of 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine?

4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine has a molecular weight of 602.16 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 59440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).