[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate

C27H28ClN5O5 — CID 167190910

IUPAC[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C27H28ClN5O5/c1-15-21(14-36-26(35)17-7-4-3-5-8-17)38-25(22(15)37-16(2)34)33-24-20(11-29-33)23(30-27(28)31-24)32-12-18-9-6-10-19(18)13-32/h3-5,7-8,11,18-19,21-22,25H,1,6,9-10,12-14H2,2H3/t18-,19+,21-,22-,25-/m1/s1
InChIKeyGGVKOYCXWVLWGV-MPUYOSENSA-N
MW538.00 g/mol
LogP3.96
Rot. Bonds6

About [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 167190910) has the molecular formula C27H28ClN5O5 and a molecular weight of 538.00 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID167190910
Molecular FormulaC27H28ClN5O5
Molecular Weight538.00 g/mol
Exact Mass537.18
IUPAC Name[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C27H28ClN5O5/c1-15-21(14-36-26(35)17-7-4-3-5-8-17)38-25(22(15)37-16(2)34)33-24-20(11-29-33)23(30-27(28)31-24)32-12-18-9-6-10-19(18)13-32/h3-5,7-8,11,18-19,21-22,25H,1,6,9-10,12-14H2,2H3/t18-,19+,21-,22-,25-/m1/s1
InChIKeyGGVKOYCXWVLWGV-MPUYOSENSA-N
XLogP3.96
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-(5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
CID 167191365
[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-b]pyridin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 174224826
[(2S,4R,5R)-4-acetyloxy-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
CID 171471762
[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 171471755
[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 166124085
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 170719359
[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
[[(3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146506731
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate (CID 167190910) is [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is GGVKOYCXWVLWGV-MPUYOSENSA-N. The full InChI is InChI=1S/C27H28ClN5O5/c1-15-21(14-36-26(35)17-7-4-3-5-8-17)38-25(22(15)37-16(2)34)33-24-20(11-29-33)23(30-27(28)31-24)32-12-18-9-6-10-19(18)13-32/h3-5,7-8,11,18-19,21-22,25H,1,6,9-10,12-14H2,2H3/t18-,19+,21-,22-,25-/m1/s1.
What are the key properties of [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 538.00 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167190910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).