[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate

C24H27N5O8 — CID 71056233

IUPAC[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate
SMILESCOC1OC(OC)c2cc(C(=O)OCC3OC(n4cnc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)ccc21
InChIInChI=1S/C24H27N5O8/c1-24(2)36-16-14(34-20(17(16)37-24)29-10-28-15-18(25)26-9-27-19(15)29)8-33-21(30)11-5-6-12-13(7-11)23(32-4)35-22(12)31-3/h5-7,9-10,14,16-17,20,22-23H,8H2,1-4H3,(H2,25,26,27)/t14?,16-,17-,20?,22?,23?/m1/s1
InChIKeyQQNHSLJRSDGGHO-DQSOSAJKSA-N
MW513.51 g/mol
LogP2.00
Rot. Bonds6

About [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate

[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate (PubChem CID 71056233) has the molecular formula C24H27N5O8 and a molecular weight of 513.51 g/mol. Its IUPAC name is [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate
PubChem CID71056233
Molecular FormulaC24H27N5O8
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate
SMILESCOC1OC(OC)c2cc(C(=O)OCC3OC(n4cnc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)ccc21
InChIInChI=1S/C24H27N5O8/c1-24(2)36-16-14(34-20(17(16)37-24)29-10-28-15-18(25)26-9-27-19(15)29)8-33-21(30)11-5-6-12-13(7-11)23(32-4)35-22(12)31-3/h5-7,9-10,14,16-17,20,22-23H,8H2,1-4H3,(H2,25,26,27)/t14?,16-,17-,20?,22?,23?/m1/s1
InChIKeyQQNHSLJRSDGGHO-DQSOSAJKSA-N
XLogP2.00
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663
[(2R,3S,6S)-6-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101035952
N-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-carboxamide
CID 15216936
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate?
The IUPAC name of [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate (CID 71056233) is [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate?
The canonical SMILES for [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate is COC1OC(OC)c2cc(C(=O)OCC3OC(n4cnc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)ccc21.
What is the InChIKey of [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate?
The InChIKey is QQNHSLJRSDGGHO-DQSOSAJKSA-N. The full InChI is InChI=1S/C24H27N5O8/c1-24(2)36-16-14(34-20(17(16)37-24)29-10-28-15-18(25)26-9-27-19(15)29)8-33-21(30)11-5-6-12-13(7-11)23(32-4)35-22(12)31-3/h5-7,9-10,14,16-17,20,22-23H,8H2,1-4H3,(H2,25,26,27)/t14?,16-,17-,20?,22?,23?/m1/s1.
What are the key properties of [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate?
[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 71056233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).