[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate

C20H22ClN5O5 — CID 173499297

IUPAC[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](C)[C@@H]1OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O5/c1-10-16(31-20(28)12-3-5-13(21)6-4-12)14(7-29-11(2)27)30-19(10)26-9-25-15-17(22)23-8-24-18(15)26/h3-6,8-10,14,16,19-20,28H,7H2,1-2H3,(H2,22,23,24)/t10-,14+,16-,19?,20?/m0/s1
InChIKeyBAGNZZTUOKJMNV-PSXZHMJCSA-N
MW447.88 g/mol
LogP2.23
Rot. Bonds6

About [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate

[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate (PubChem CID 173499297) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate
PubChem CID173499297
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](C)[C@@H]1OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O5/c1-10-16(31-20(28)12-3-5-13(21)6-4-12)14(7-29-11(2)27)30-19(10)26-9-25-15-17(22)23-8-24-18(15)26/h3-6,8-10,14,16,19-20,28H,7H2,1-2H3,(H2,22,23,24)/t10-,14+,16-,19?,20?/m0/s1
InChIKeyBAGNZZTUOKJMNV-PSXZHMJCSA-N
XLogP2.23
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
CID 11610450
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4R)-5-[6-(4-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453693
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate (CID 173499297) is [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](C)[C@@H]1OC(O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is BAGNZZTUOKJMNV-PSXZHMJCSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c1-10-16(31-20(28)12-3-5-13(21)6-4-12)14(7-29-11(2)27)30-19(10)26-9-25-15-17(22)23-8-24-18(15)26/h3-6,8-10,14,16,19-20,28H,7H2,1-2H3,(H2,22,23,24)/t10-,14+,16-,19?,20?/m0/s1.
What are the key properties of [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate?
[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 447.88 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(6-aminopurin-9-yl)-3-[(4-chlorophenyl)-hydroxymethoxy]-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 173499297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).