tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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

C32H51ClN7O12PS — CID 171460542

IUPACtert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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
SMILESCCOP(=O)(OCC)[C@@](COC)(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)C(=O)N=S(C)(N)=O
InChIInChI=1S/C32H51ClN7O12PS/c1-10-47-53(43,48-11-2)32(18-45-8,27(41)38-54(9,34)44)46-17-21-22-23(51-31(6,7)50-22)26(49-21)40-25-20(16-35-40)24(36-28(33)37-25)39(19-14-12-13-15-19)29(42)52-30(3,4)5/h16,19,21-23,26H,10-15,17-18H2,1-9H3,(H2,34,38,41,44)/t21-,22-,23-,26-,32-,54?/m1/s1
InChIKeySHXAWXXHNMXRIE-OVMHNIIQSA-N
MW824.29 g/mol
LogP4.70
Rot. Bonds14

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 171460542) has the molecular formula C32H51ClN7O12PS and a molecular weight of 824.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 CID171460542
Molecular FormulaC32H51ClN7O12PS
Molecular Weight824.29 g/mol
Exact Mass823.27
IUPAC Nametert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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
SMILESCCOP(=O)(OCC)[C@@](COC)(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)C(=O)N=S(C)(N)=O
InChIInChI=1S/C32H51ClN7O12PS/c1-10-47-53(43,48-11-2)32(18-45-8,27(41)38-54(9,34)44)46-17-21-22-23(51-31(6,7)50-22)26(49-21)40-25-20(16-35-40)24(36-28(33)37-25)39(19-14-12-13-15-19)29(42)52-30(3,4)5/h16,19,21-23,26H,10-15,17-18H2,1-9H3,(H2,34,38,41,44)/t21-,22-,23-,26-,32-,54?/m1/s1
InChIKeySHXAWXXHNMXRIE-OVMHNIIQSA-N
XLogP4.70
TPSA227.34 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 171460542) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 CCOP(=O)(OCC)[C@@](COC)(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)C(=O)N=S(C)(N)=O.
What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 SHXAWXXHNMXRIE-OVMHNIIQSA-N. The full InChI is InChI=1S/C32H51ClN7O12PS/c1-10-47-53(43,48-11-2)32(18-45-8,27(41)38-54(9,34)44)46-17-21-22-23(51-31(6,7)50-22)26(49-21)40-25-20(16-35-40)24(36-28(33)37-25)39(19-14-12-13-15-19)29(42)52-30(3,4)5/h16,19,21-23,26H,10-15,17-18H2,1-9H3,(H2,34,38,41,44)/t21-,22-,23-,26-,32-,54?/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 824.29 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2R)-1-[(amino-methyl-oxo-λ6-sulfanylidene)amino]-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-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 171460542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).