[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

C24H18Cl3N5O5 — CID 87060240

IUPAC[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H18Cl3N5O5/c25-14-5-1-12(2-6-14)22(33)35-10-17-16(37-23(34)13-3-7-15(26)8-4-13)9-18(36-17)32-11-29-19-20(28)30-24(27)31-21(19)32/h1-8,11,16-18H,9-10H2,(H2,28,30,31)/t16-,17+,18+/m0/s1
InChIKeyKCROLCOOBDGQJE-RCCFBDPRSA-N
MW562.80 g/mol
LogP4.74
Rot. Bonds6

About [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 87060240) has the molecular formula C24H18Cl3N5O5 and a molecular weight of 562.80 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID87060240
Molecular FormulaC24H18Cl3N5O5
Molecular Weight562.80 g/mol
Exact Mass561.04
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H18Cl3N5O5/c25-14-5-1-12(2-6-14)22(33)35-10-17-16(37-23(34)13-3-7-15(26)8-4-13)9-18(36-17)32-11-29-19-20(28)30-24(27)31-21(19)32/h1-8,11,16-18H,9-10H2,(H2,28,30,31)/t16-,17+,18+/m0/s1
InChIKeyKCROLCOOBDGQJE-RCCFBDPRSA-N
XLogP4.74
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403905
[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403909
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 87060240) is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is KCROLCOOBDGQJE-RCCFBDPRSA-N. The full InChI is InChI=1S/C24H18Cl3N5O5/c25-14-5-1-12(2-6-14)22(33)35-10-17-16(37-23(34)13-3-7-15(26)8-4-13)9-18(36-17)32-11-29-19-20(28)30-24(27)31-21(19)32/h1-8,11,16-18H,9-10H2,(H2,28,30,31)/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 562.80 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 87060240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).