(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C56H79N19O12S3 — CID 158695276

About (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 158695276) has the molecular formula C56H79N19O12S3 and a molecular weight of 1306.57 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 158695276
• Molecular Formula: C56H79N19O12S3
• Molecular Weight: 1306.57 g/mol
• Exact Mass: 1305.53
• IUPAC Name: (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(=O)O[C@@H]21.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)N1CCC(N2CCCCC2)CC1.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)N2CCC(N3CCCCC3)CC2)[C@@H]1O
• InChI: InChI=1S/2C22H33N7O4S.C12H13N5O4S/c1-34-11-15-18(17(30)21(32-15)29-13-26-16-19(23)24-12-25-20(16)29)33-22(31)28-9-5-14(6-10-28)27-7-3-2-4-8-27;1-34-11-15-17(30)18(21(32-15)29-13-26-16-19(23)24-12-25-20(16)29)33-22(31)28-9-5-14(6-10-28)27-7-3-2-4-8-27;1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17/h2*12-15,17-18,21,30H,2-11H2,1H3,(H2,23,24,25);3-5,7-8,11H,2H2,1H3,(H2,13,14,15)/t2*15-,17-,18-,21-;5-,7-,8-,11-/m111/s1
• InChIKey: IGVZMPFWURLRDL-YBGPYGTRSA-N
• XLogP: 3.54
• TPSA: 378.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 158695276) is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(=O)O[C@@H]21.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)N1CCC(N2CCCCC2)CC1.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)N2CCC(N3CCCCC3)CC2)[C@@H]1O.

What is the InChIKey of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is IGVZMPFWURLRDL-YBGPYGTRSA-N. The full InChI is InChI=1S/2C22H33N7O4S.C12H13N5O4S/c1-34-11-15-18(17(30)21(32-15)29-13-26-16-19(23)24-12-25-20(16)29)33-22(31)28-9-5-14(6-10-28)27-7-3-2-4-8-27;1-34-11-15-17(30)18(21(32-15)29-13-26-16-19(23)24-12-25-20(16)29)33-22(31)28-9-5-14(6-10-28)27-7-3-2-4-8-27;1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17/h2*12-15,17-18,21,30H,2-11H2,1H3,(H2,23,24,25);3-5,7-8,11H,2H2,1H3,(H2,13,14,15)/t2*15-,17-,18-,21-;5-,7-,8-,11-/m111/s1.

What are the key properties of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 1306.57 g/mol, XLogP of 3.54, 13 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 158695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).