[(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

C23H29N5O9 — CID 101035952

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C23H29N5O9/c1-11(29)31-7-14-13(33-12(2)30)5-6-16(34-14)32-8-15-18-19(37-23(3,4)36-18)22(35-15)28-10-27-17-20(24)25-9-26-21(17)28/h5-6,9-10,13-16,18-19,22H,7-8H2,1-4H3,(H2,24,25,26)/t13-,14+,15+,16-,18+,19+,22+/m0/s1
InChIKeyAZWBZQFIDBGAJD-SNBOZFNFSA-N
MW519.51 g/mol
LogP0.62
Rot. Bonds7

About [(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

[(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 (PubChem CID 101035952) has the molecular formula C23H29N5O9 and a molecular weight of 519.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101035952
Molecular FormulaC23H29N5O9
Molecular Weight519.51 g/mol
Exact Mass519.20
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C23H29N5O9/c1-11(29)31-7-14-13(33-12(2)30)5-6-16(34-14)32-8-15-18-19(37-23(3,4)36-18)22(35-15)28-10-27-17-20(24)25-9-26-21(17)28/h5-6,9-10,13-16,18-19,22H,7-8H2,1-4H3,(H2,24,25,26)/t13-,14+,15+,16-,18+,19+,22+/m0/s1
InChIKeyAZWBZQFIDBGAJD-SNBOZFNFSA-N
XLogP0.62
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
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
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
[(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
[(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
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-purin-9-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521859
9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 54358585

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is AZWBZQFIDBGAJD-SNBOZFNFSA-N. The full InChI is InChI=1S/C23H29N5O9/c1-11(29)31-7-14-13(33-12(2)30)5-6-16(34-14)32-8-15-18-19(37-23(3,4)36-18)22(35-15)28-10-27-17-20(24)25-9-26-21(17)28/h5-6,9-10,13-16,18-19,22H,7-8H2,1-4H3,(H2,24,25,26)/t13-,14+,15+,16-,18+,19+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 519.51 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101035952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).