[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate

C16H18N8O7 — CID 22869886

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2nc3nc(N)nc(N=[N+]=[N-])c3[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18N8O7/c1-5(25)28-4-8-10(29-6(2)26)11(30-7(3)27)12(31-8)15-19-9-13(20-15)21-16(17)22-14(9)23-24-18/h8,10-12H,4H2,1-3H3,(H3,17,19,20,21,22)/t8-,10-,11-,12?/m1/s1
InChIKeyUFFYXZFNFWYECL-SSCYJYLSSA-N
MW434.37 g/mol
LogP0.74
Rot. Bonds6

About [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate (PubChem CID 22869886) has the molecular formula C16H18N8O7 and a molecular weight of 434.37 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
PubChem CID22869886
Molecular FormulaC16H18N8O7
Molecular Weight434.37 g/mol
Exact Mass434.13
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2nc3nc(N)nc(N=[N+]=[N-])c3[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18N8O7/c1-5(25)28-4-8-10(29-6(2)26)11(30-7(3)27)12(31-8)15-19-9-13(20-15)21-16(17)22-14(9)23-24-18/h8,10-12H,4H2,1-3H3,(H3,17,19,20,21,22)/t8-,10-,11-,12?/m1/s1
InChIKeyUFFYXZFNFWYECL-SSCYJYLSSA-N
XLogP0.74
TPSA217.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
CID 22869883
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
CID 2802089
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 173346476
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate (CID 22869886) is [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2nc3nc(N)nc(N=[N+]=[N-])c3[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The InChIKey is UFFYXZFNFWYECL-SSCYJYLSSA-N. The full InChI is InChI=1S/C16H18N8O7/c1-5(25)28-4-8-10(29-6(2)26)11(30-7(3)27)12(31-8)15-19-9-13(20-15)21-16(17)22-14(9)23-24-18/h8,10-12H,4H2,1-3H3,(H3,17,19,20,21,22)/t8-,10-,11-,12?/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate has a molecular weight of 434.37 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22869886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).