[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

C25H22ClN5O5 — CID 58049086

IUPAC[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc3nc(Cl)nc(N)c32)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H22ClN5O5/c1-2-16-18(35-23(32)14-9-5-3-6-10-14)19(36-24(33)15-11-7-4-8-12-15)22(34-16)31-13-28-21-17(31)20(27)29-25(26)30-21/h3-13,16,18-19,22H,2H2,1H3,(H2,27,29,30)/t16-,18+,19?,22-/m1/s1
InChIKeyYYBVSKOZMAEAKE-GNIVAGDMSA-N
MW507.93 g/mol
LogP3.82
Rot. Bonds6

About [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (PubChem CID 58049086) has the molecular formula C25H22ClN5O5 and a molecular weight of 507.93 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
PubChem CID58049086
Molecular FormulaC25H22ClN5O5
Molecular Weight507.93 g/mol
Exact Mass507.13
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc3nc(Cl)nc(N)c32)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H22ClN5O5/c1-2-16-18(35-23(32)14-9-5-3-6-10-14)19(36-24(33)15-11-7-4-8-12-15)22(34-16)31-13-28-21-17(31)20(27)29-25(26)30-21/h3-13,16,18-19,22H,2H2,1H3,(H2,27,29,30)/t16-,18+,19?,22-/m1/s1
InChIKeyYYBVSKOZMAEAKE-GNIVAGDMSA-N
XLogP3.82
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 88559361
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate
CID 90349221
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107501
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (CID 58049086) is [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2cnc3nc(Cl)nc(N)c32)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The InChIKey is YYBVSKOZMAEAKE-GNIVAGDMSA-N. The full InChI is InChI=1S/C25H22ClN5O5/c1-2-16-18(35-23(32)14-9-5-3-6-10-14)19(36-24(33)15-11-7-4-8-12-15)22(34-16)31-13-28-21-17(31)20(27)29-25(26)30-21/h3-13,16,18-19,22H,2H2,1H3,(H2,27,29,30)/t16-,18+,19?,22-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate has a molecular weight of 507.93 g/mol, XLogP of 3.82, 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-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 58049086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).