tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

C30H45ClN5O10P — CID 161133884

IUPACtert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
SMILESCCOC(C=O)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(=O)OCC
InChIInChI=1S/C30H45ClN5O10P/c1-9-40-30(17-37,47(8,39)42-10-2)41-16-20-21-22(45-29(6,7)44-21)25(43-20)36-24-19(15-32-36)23(33-26(31)34-24)35(18-13-11-12-14-18)27(38)46-28(3,4)5/h15,17-18,20-22,25H,9-14,16H2,1-8H3/t20-,21-,22-,25-,30?,47?/m1/s1
InChIKeyINIFGAXLCZQEEH-HGLCNWAESA-N
MW702.14 g/mol
LogP5.43
Rot. Bonds12

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (PubChem CID 161133884) has the molecular formula C30H45ClN5O10P and a molecular weight of 702.14 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
PubChem CID161133884
Molecular FormulaC30H45ClN5O10P
Molecular Weight702.14 g/mol
Exact Mass701.26
IUPAC Nametert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
SMILESCCOC(C=O)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(=O)OCC
InChIInChI=1S/C30H45ClN5O10P/c1-9-40-30(17-37,47(8,39)42-10-2)41-16-20-21-22(45-29(6,7)44-21)25(43-20)36-24-19(15-32-36)23(33-26(31)34-24)35(18-13-11-12-14-18)27(38)46-28(3,4)5/h15,17-18,20-22,25H,9-14,16H2,1-8H3/t20-,21-,22-,25-,30?,47?/m1/s1
InChIKeyINIFGAXLCZQEEH-HGLCNWAESA-N
XLogP5.43
TPSA162.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (CID 161133884) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is CCOC(C=O)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(=O)OCC.
What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?
The InChIKey is INIFGAXLCZQEEH-HGLCNWAESA-N. The full InChI is InChI=1S/C30H45ClN5O10P/c1-9-40-30(17-37,47(8,39)42-10-2)41-16-20-21-22(45-29(6,7)44-21)25(43-20)36-24-19(15-32-36)23(33-26(31)34-24)35(18-13-11-12-14-18)27(38)46-28(3,4)5/h15,17-18,20-22,25H,9-14,16H2,1-8H3/t20-,21-,22-,25-,30?,47?/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?
tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 702.14 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[1-ethoxy-1-[ethoxy(methyl)phosphoryl]-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 161133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).