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

C16H18ClN5O7 — CID 57087403

IUPAC1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H18ClN5O7/c1-5(23)9(26)10-15(27,6(2)24)16(28,7(3)25)13(29-10)22-4-19-8-11(17)20-14(18)21-12(8)22/h4-5,10,13,23,27-28H,1-3H3,(H2,18,20,21)/t5?,10-,13-,15-,16+/m1/s1
InChIKeyVQGKJYKGCXDQMW-VJXGDECUSA-N
MW427.80 g/mol
LogP-1.45
Rot. Bonds5

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

1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one (PubChem CID 57087403) has the molecular formula C16H18ClN5O7 and a molecular weight of 427.80 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one
PubChem CID57087403
Molecular FormulaC16H18ClN5O7
Molecular Weight427.80 g/mol
Exact Mass427.09
IUPAC Name1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H18ClN5O7/c1-5(23)9(26)10-15(27,6(2)24)16(28,7(3)25)13(29-10)22-4-19-8-11(17)20-14(18)21-12(8)22/h4-5,10,13,23,27-28H,1-3H3,(H2,18,20,21)/t5?,10-,13-,15-,16+/m1/s1
InChIKeyVQGKJYKGCXDQMW-VJXGDECUSA-N
XLogP-1.45
TPSA190.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87734767
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
CID 11330726
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
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
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 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) is 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one is CC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is VQGKJYKGCXDQMW-VJXGDECUSA-N. The full InChI is InChI=1S/C16H18ClN5O7/c1-5(23)9(26)10-15(27,6(2)24)16(28,7(3)25)13(29-10)22-4-19-8-11(17)20-14(18)21-12(8)22/h4-5,10,13,23,27-28H,1-3H3,(H2,18,20,21)/t5?,10-,13-,15-,16+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one?
1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 427.80 g/mol, XLogP of -1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 57087403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).