[(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

C30H34ClN5O9 — CID 171471762

IUPAC[(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
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C30H34ClN5O9/c1-16-20(15-41-25(38)18-12-10-9-11-13-18)43-24(21(16)42-17(2)37)36-23-19(14-32-36)22(33-26(31)34-23)35(27(39)44-29(3,4)5)28(40)45-30(6,7)8/h9-14,20-21,24H,1,15H2,2-8H3/t20-,21-,24-/m1/s1
InChIKeyPCBFKUNZBKRBIG-PQNGQFLHSA-N
MW644.08 g/mol
LogP5.40
Rot. Bonds6

About [(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

[(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 (PubChem CID 171471762) has the molecular formula C30H34ClN5O9 and a molecular weight of 644.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171471762
Molecular FormulaC30H34ClN5O9
Molecular Weight644.08 g/mol
Exact Mass643.20
IUPAC Name[(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
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C30H34ClN5O9/c1-16-20(15-41-25(38)18-12-10-9-11-13-18)43-24(21(16)42-17(2)37)36-23-19(14-32-36)22(33-26(31)34-23)35(27(39)44-29(3,4)5)28(40)45-30(6,7)8/h9-14,20-21,24H,1,15H2,2-8H3/t20-,21-,24-/m1/s1
InChIKeyPCBFKUNZBKRBIG-PQNGQFLHSA-N
XLogP5.40
TPSA161.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid
CID 175980394
[(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
2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid
CID 158319709
[(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate
CID 170719264
[(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 153301049
[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 142587047
tert-butyl N-[1-[(3aR,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155738668
[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160607707

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is PCBFKUNZBKRBIG-PQNGQFLHSA-N. The full InChI is InChI=1S/C30H34ClN5O9/c1-16-20(15-41-25(38)18-12-10-9-11-13-18)43-24(21(16)42-17(2)37)36-23-19(14-32-36)22(33-26(31)34-23)35(27(39)44-29(3,4)5)28(40)45-30(6,7)8/h9-14,20-21,24H,1,15H2,2-8H3/t20-,21-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 644.08 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).