O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate

C26H29N5O5S — CID 118446193

About O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate

O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (PubChem CID 118446193) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
• PubChem CID: 118446193
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
• SMILES: COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OC(=S)n1ccnc1
• InChI: InChI=1S/C26H29N5O5S/c1-33-13-18-10-19(23(32)24(18)36-26(37)30-9-8-27-15-30)20-11-31(16-35-12-17-6-4-3-5-7-17)22-21(20)28-14-29-25(22)34-2/h3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3/t18-,19+,23+,24-/m1/s1
• InChIKey: YPKPZHXUMRSNHW-RJADORODSA-N
• XLogP: 3.14
• TPSA: 105.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?

The IUPAC name of O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (CID 118446193) is O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

What is the SMILES notation for O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?

The canonical SMILES for O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OC(=S)n1ccnc1.

What is the InChIKey of O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?

The InChIKey is YPKPZHXUMRSNHW-RJADORODSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-33-13-18-10-19(23(32)24(18)36-26(37)30-9-8-27-15-30)20-11-31(16-35-12-17-6-4-3-5-7-17)22-21(20)28-14-29-25(22)34-2/h3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3/t18-,19+,23+,24-/m1/s1.

What are the key properties of O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?

O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate has a molecular weight of 523.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(1R,2S,3S,5R)-2-hydroxy-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is sourced from PubChem (CID 118446193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).