1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one

C16H17ClN4O7 — CID 87734767

IUPAC1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H17ClN4O7/c1-6(22)10(25)11-15(26,7(2)23)16(27,8(3)24)14(28-11)21-5-20-9-12(17)18-4-19-13(9)21/h4-5,10-11,14,25-27H,1-3H3/t10?,11-,14-,15-,16+/m1/s1
InChIKeyKSLORFPATKUJPF-NRMXZPFHSA-N
MW412.79 g/mol
LogP-1.03
Rot. Bonds5

About 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one

1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (PubChem CID 87734767) has the molecular formula C16H17ClN4O7 and a molecular weight of 412.79 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
PubChem CID87734767
Molecular FormulaC16H17ClN4O7
Molecular Weight412.79 g/mol
Exact Mass412.08
IUPAC Name1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H17ClN4O7/c1-6(22)10(25)11-15(26,7(2)23)16(27,8(3)24)14(28-11)21-5-20-9-12(17)18-4-19-13(9)21/h4-5,10-11,14,25-27H,1-3H3/t10?,11-,14-,15-,16+/m1/s1
InChIKeyKSLORFPATKUJPF-NRMXZPFHSA-N
XLogP-1.03
TPSA164.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87843644
4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 146156270
1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one
CID 57087403
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87813159
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 54484299
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
1-(6-chloropurin-9-yl)ethanone
CID 14642058
[(2R,3S,5R,6S)-7-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyl-4-oxaspiro[2.4]heptan-6-yl] acetate
CID 167658095

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (CID 87734767) is 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is KSLORFPATKUJPF-NRMXZPFHSA-N. The full InChI is InChI=1S/C16H17ClN4O7/c1-6(22)10(25)11-15(26,7(2)23)16(27,8(3)24)14(28-11)21-5-20-9-12(17)18-4-19-13(9)21/h4-5,10-11,14,25-27H,1-3H3/t10?,11-,14-,15-,16+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 412.79 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 87734767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).