[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate

C16H18ClN5O7 — CID 10788628

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyHLVGVJFVAKPFOZ-SDBHATRESA-N
MW427.80 g/mol
LogP0.39
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 10788628) has the molecular formula C16H18ClN5O7 and a molecular weight of 427.80 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID10788628
Molecular FormulaC16H18ClN5O7
Molecular Weight427.80 g/mol
Exact Mass427.09
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyHLVGVJFVAKPFOZ-SDBHATRESA-N
XLogP0.39
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 71752665
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate (CID 10788628) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is HLVGVJFVAKPFOZ-SDBHATRESA-N. The full InChI is InChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 427.80 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10788628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).