tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol

C104H124N20O23S — CID 160882418

About tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol

tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 160882418) has the molecular formula C104H124N20O23S and a molecular weight of 2054.32 g/mol. Its IUPAC name is tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
• PubChem CID: 160882418
• Molecular Formula: C104H124N20O23S
• Molecular Weight: 2054.32 g/mol
• Exact Mass: 2052.89
• IUPAC Name: tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
• SMILES: COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OCc1ccc(OC)cc1.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1O.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12
• InChI: InChI=1S/C30H35N3O6.C26H29N5O5S.4C12H15N3O3/c1-35-17-22-13-24(28(34)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-33(19-38-15-20-7-5-4-6-8-20)27-26(25)31-18-32-30(27)37-3;1-33-13-18-10-19(24(23(18)32)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;4*16-4-7-1-6(2-9(7)17)8-3-13-11-10(8)14-5-15-12(11)18/h4-12,14,18,22,24,28-29,34H,13,15-17,19H2,1-3H3;3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3;4*3,5-7,9,13,16-17H,1-2,4H2,(H,14,15,18)/t22-,24+,28+,29-;18-,19+,23-,24+;4*6-,7-,9+/m111111/s1
• InChIKey: SNEZEQFLHVDFPT-NMTKKTBMSA-N
• XLogP: 7.85
• TPSA: 610.77 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.32
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 160882418) is tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.

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

The canonical SMILES for tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OCc1ccc(OC)cc1.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1O.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3)c[nH]c12.

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

The InChIKey is SNEZEQFLHVDFPT-NMTKKTBMSA-N. The full InChI is InChI=1S/C30H35N3O6.C26H29N5O5S.4C12H15N3O3/c1-35-17-22-13-24(28(34)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-33(19-38-15-20-7-5-4-6-8-20)27-26(25)31-18-32-30(27)37-3;1-33-13-18-10-19(24(23(18)32)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;4*16-4-7-1-6(2-9(7)17)8-3-13-11-10(8)14-5-15-12(11)18/h4-12,14,18,22,24,28-29,34H,13,15-17,19H2,1-3H3;3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3;4*3,5-7,9,13,16-17H,1-2,4H2,(H,14,15,18)/t22-,24+,28+,29-;18-,19+,23-,24+;4*6-,7-,9+/m111111/s1.

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

tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol has a molecular weight of 2054.32 g/mol, XLogP of 7.85, 29 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(7-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate;(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 160882418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).