bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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

C104H126ClN27O12S2 — CID 157402891

About bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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

bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 157402891) has the molecular formula C104H126ClN27O12S2 and a molecular weight of 2045.92 g/mol. Its IUPAC name is bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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: bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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: 157402891
• Molecular Formula: C104H126ClN27O12S2
• Molecular Weight: 2045.92 g/mol
• Exact Mass: 2043.92
• IUPAC Name: bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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: CC[C@@H]1CC[C@H](c2c[nH]c3c(=O)[nH]cnc23)C1.CC[C@@H]1CC[C@H](c2c[nH]c3c(Cl)ncnc23)C1.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1.Nc1ncnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.Nc1ncnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.O=c1[nH]cnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.O=c1[nH]cnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12
• InChI: InChI=1S/C30H31N7O5S2.C13H16ClN3.C13H17N3O.2C12H16N4O.2C12H15N3O2/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;1-2-8-3-4-9(5-8)10-6-15-12-11(10)16-7-17-13(12)14;1-2-8-3-4-9(5-8)10-6-14-12-11(10)15-7-16-13(12)17;2*13-12-11-10(15-6-16-12)9(4-14-11)8-2-1-7(3-8)5-17;2*16-5-7-1-2-8(3-7)9-4-13-11-10(9)14-6-15-12(11)17/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3;6-9,15H,2-5H2,1H3;6-9,14H,2-5H2,1H3,(H,15,16,17);2*4,6-8,14,17H,1-3,5H2,(H2,13,15,16);2*4,6-8,13,16H,1-3,5H2,(H,14,15,17)/t21-,22+,26-,27+;2*8-,9+;4*7-,8+/m1111111/s1
• InChIKey: BNJMTSFERSDBMH-BSALJJTASA-N
• XLogP: 15.73
• TPSA: 554.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.92
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 157402891) is bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 CC[C@@H]1CC[C@H](c2c[nH]c3c(=O)[nH]cnc23)C1.CC[C@@H]1CC[C@H](c2c[nH]c3c(Cl)ncnc23)C1.COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1.Nc1ncnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.Nc1ncnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.O=c1[nH]cnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.O=c1[nH]cnc2c([C@H]3CC[C@@H](CO)C3)c[nH]c12.

What is the InChIKey of bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 BNJMTSFERSDBMH-BSALJJTASA-N. The full InChI is InChI=1S/C30H31N7O5S2.C13H16ClN3.C13H17N3O.2C12H16N4O.2C12H15N3O2/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;1-2-8-3-4-9(5-8)10-6-15-12-11(10)16-7-17-13(12)14;1-2-8-3-4-9(5-8)10-6-14-12-11(10)15-7-16-13(12)17;2*13-12-11-10(15-6-16-12)9(4-14-11)8-2-1-7(3-8)5-17;2*16-5-7-1-2-8(3-7)9-4-13-11-10(9)14-6-15-12(11)17/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3;6-9,15H,2-5H2,1H3;6-9,14H,2-5H2,1H3,(H,15,16,17);2*4,6-8,14,17H,1-3,5H2,(H2,13,15,16);2*4,6-8,13,16H,1-3,5H2,(H,14,15,17)/t21-,22+,26-,27+;2*8-,9+;4*7-,8+/m1111111/s1.

What are the key properties of bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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?

bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 2045.92 g/mol, XLogP of 15.73, 22 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1R,3S)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methanol);4-chloro-7-[(1S,3R)-3-ethylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,3R)-3-ethylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);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 157402891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).