1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione

C27H36N8O10 — CID 102052213

About 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione (PubChem CID 102052213) has the molecular formula C27H36N8O10 and a molecular weight of 632.63 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione
• PubChem CID: 102052213
• Molecular Formula: C27H36N8O10
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.26
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNCc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)O[C@H]2n1c(CO)cc(=O)[nH]c1=O
• InChI: InChI=1S/C27H36N8O10/c1-26(2)42-17-12(40-23(19(17)44-26)34-11(8-36)5-15(38)33-25(34)39)6-29-7-14-32-16-21(28)30-10-31-22(16)35(14)24-20-18(13(9-37)41-24)43-27(3,4)45-20/h5,10,12-13,17-20,23-24,29,36-37H,6-9H2,1-4H3,(H2,28,30,31)(H,33,38,39)/t12-,13-,17-,18-,19-,20-,23-,24-/m1/s1
• InChIKey: BCVRBWBSRJLOMF-XHHSBUFMSA-N
• XLogP: -1.63
• TPSA: 232.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione (CID 102052213) is 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNCc1nc3c(N)ncnc3n1[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)O[C@H]2n1c(CO)cc(=O)[nH]c1=O.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione?

The InChIKey is BCVRBWBSRJLOMF-XHHSBUFMSA-N. The full InChI is InChI=1S/C27H36N8O10/c1-26(2)42-17-12(40-23(19(17)44-26)34-11(8-36)5-15(38)33-25(34)39)6-29-7-14-32-16-21(28)30-10-31-22(16)35(14)24-20-18(13(9-37)41-24)43-27(3,4)45-20/h5,10,12-13,17-20,23-24,29,36-37H,6-9H2,1-4H3,(H2,28,30,31)(H,33,38,39)/t12-,13-,17-,18-,19-,20-,23-,24-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione?

1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione has a molecular weight of 632.63 g/mol, XLogP of -1.63, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 102052213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).