tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H33N5O7 — CID 155738602

IUPACtert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1cnn2[C@@H]1C=C(CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H33N5O7/c1-22(2,3)35-20(31)28(21(32)36-23(4,5)6)18-14-10-27-29(19(14)26-12-25-18)15-9-13(11-30)16-17(15)34-24(7,8)33-16/h9-10,12,15-17,30H,11H2,1-8H3/t15-,16-,17+/m1/s1
InChIKeyMXWIPAJHPZCMEK-ZACQAIPSSA-N
MW503.56 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155738602) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID155738602
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Nametert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1cnn2[C@@H]1C=C(CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H33N5O7/c1-22(2,3)35-20(31)28(21(32)36-23(4,5)6)18-14-10-27-29(19(14)26-12-25-18)15-9-13(11-30)16-17(15)34-24(7,8)33-16/h9-10,12,15-17,30H,11H2,1-8H3/t15-,16-,17+/m1/s1
InChIKeyMXWIPAJHPZCMEK-ZACQAIPSSA-N
XLogP3.50
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167562141
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
tert-butyl N-[1-[(3aR,6R,6aS)-4-ethenyl-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 155399489
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688008
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
[(3aR,6R,6aS)-6-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 164935162
tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163239263
(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 58635906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155738602) is tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1cnn2[C@@H]1C=C(CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MXWIPAJHPZCMEK-ZACQAIPSSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-22(2,3)35-20(31)28(21(32)36-23(4,5)6)18-14-10-27-29(19(14)26-12-25-18)15-9-13(11-30)16-17(15)34-24(7,8)33-16/h9-10,12,15-17,30H,11H2,1-8H3/t15-,16-,17+/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 503.56 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155738602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).