N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane

C38H42N10O8S2 — CID 158969747

About N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane

N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane (PubChem CID 158969747) has the molecular formula C38H42N10O8S2 and a molecular weight of 830.95 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane.

Molecular Properties

• Compound Name: N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane
• PubChem CID: 158969747
• Molecular Formula: C38H42N10O8S2
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.26
• IUPAC Name: N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane
• SMILES: C.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)S[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.O=C(Nc1ncnc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
• InChI: InChI=1S/C20H21N5O4S.C17H17N5O4S.CH4/c1-20(2)28-14-12(8-26)30-19(15(14)29-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11;23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9;/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26);1H4/t12-,14-,15-,19-;10-,12-,13-,17-;/m11./s1
• InChIKey: JNQQXWIVPXMYKR-SSFKCHKUSA-N
• XLogP: 3.25
• TPSA: 244.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane?

The IUPAC name of N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane (CID 158969747) is N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane.

What is the SMILES notation for N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane?

The canonical SMILES for N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane is C.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)S[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.O=C(Nc1ncnc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1.

What is the InChIKey of N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane?

The InChIKey is JNQQXWIVPXMYKR-SSFKCHKUSA-N. The full InChI is InChI=1S/C20H21N5O4S.C17H17N5O4S.CH4/c1-20(2)28-14-12(8-26)30-19(15(14)29-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11;23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9;/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26);1H4/t12-,14-,15-,19-;10-,12-,13-,17-;/m11./s1.

What are the key properties of N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane?

N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane has a molecular weight of 830.95 g/mol, XLogP of 3.25, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane is sourced from PubChem (CID 158969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).