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

C56H59N12O10S3+ — CID 157356191

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

[7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (PubChem CID 157356191) has the molecular formula C56H59N12O10S3+ and a molecular weight of 1156.36 g/mol. Its IUPAC name is [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
• PubChem CID: 157356191
• Molecular Formula: C56H59N12O10S3+
• Molecular Weight: 1156.36 g/mol
• Exact Mass: 1155.36
• IUPAC Name: [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
• SMILES: C=[O+]c1ncnc2c([C@@H]3C[C@H](COC)[C@@H](OC(=S)n4ccnc4)[C@H]3O)cn(COCc3ccccc3)c12.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1
• InChI: InChI=1S/C30H31N7O5S2.C26H28N5O5S/c1-38-15-21-12-22(27(42-30(44)36-11-9-32-18-36)26(21)41-29(43)35-10-8-31-17-35)23-13-37(19-40-14-20-6-4-3-5-7-20)25-24(23)33-16-34-28(25)39-2;1-33-13-18-10-19(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/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3;3-9,11,14-15,18-19,23-24,32H,2,10,12-13,16H2,1H3/q;+1/t21-,22+,26-,27+;18-,19+,23+,24-/m11/s1
• InChIKey: BICLZIQPXUHOJA-BLVZNVSKSA-N
• XLogP: 7.40
• TPSA: 220.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.36
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (CID 157356191) is [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

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

The canonical SMILES for [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is C=[O+]c1ncnc2c([C@@H]3C[C@H](COC)[C@@H](OC(=S)n4ccnc4)[C@H]3O)cn(COCc3ccccc3)c12.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1.

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

The InChIKey is BICLZIQPXUHOJA-BLVZNVSKSA-N. The full InChI is InChI=1S/C30H31N7O5S2.C26H28N5O5S/c1-38-15-21-12-22(27(42-30(44)36-11-9-32-18-36)26(21)41-29(43)35-10-8-31-17-35)23-13-37(19-40-14-20-6-4-3-5-7-20)25-24(23)33-16-34-28(25)39-2;1-33-13-18-10-19(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/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3;3-9,11,14-15,18-19,23-24,32H,2,10,12-13,16H2,1H3/q;+1/t21-,22+,26-,27+;18-,19+,23+,24-/m11/s1.

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

[7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate has a molecular weight of 1156.36 g/mol, XLogP of 7.40, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(1S,2S,3R,4R)-2-hydroxy-3-(imidazole-1-carbothioyloxy)-4-(methoxymethyl)cyclopentyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]-methylideneoxidanium;O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is sourced from PubChem (CID 157356191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).