[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate

C16H19ClN4O7 — CID 58021118

IUPAC[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2NC=NC3Cl)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H19ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-14,16H,4H2,1-3H3,(H,18,19)/t10-,12+,13?,14?,16-/m1/s1
InChIKeyKTDXXAQLUKEMOH-SBRPMQCUSA-N
MW414.80 g/mol
LogP0.90
Rot. Bonds5

About [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 58021118) has the molecular formula C16H19ClN4O7 and a molecular weight of 414.80 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID58021118
Molecular FormulaC16H19ClN4O7
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Name[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c2NC=NC3Cl)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H19ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-14,16H,4H2,1-3H3,(H,18,19)/t10-,12+,13?,14?,16-/m1/s1
InChIKeyKTDXXAQLUKEMOH-SBRPMQCUSA-N
XLogP0.90
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.80
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hydroxy-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-3-yl)oxolan-2-yl]methyl acetate
CID 139663160
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate
CID 124772930
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate (CID 58021118) is [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c2NC=NC3Cl)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is KTDXXAQLUKEMOH-SBRPMQCUSA-N. The full InChI is InChI=1S/C16H19ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-14,16H,4H2,1-3H3,(H,18,19)/t10-,12+,13?,14?,16-/m1/s1.
What are the key properties of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 414.80 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-chloro-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 58021118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).