tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate

C29H37ClN7O11S+ — CID 88657108

IUPACtert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C(Cc2ccccc2)[N+]2(C(C)(C)C)OC2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H36ClN7O11S/c1-28(2,3)37(27(42)48-37)16(12-15-10-8-7-9-11-15)23(40)35-49(43,44)45-13-17-19(38)20(39)24(46-17)36-14-31-18-21(32-25(30)34-22(18)36)33-26(41)47-29(4,5)6/h7-11,14,16-17,19-20,24,38-39H,12-13H2,1-6H3,(H-,32,33,34,35,40,41)/p+1/t16?,17-,19-,20-,24-,37?/m1/s1
InChIKeyYBZZRERZMSYFDJ-LIFNDTTBSA-O
MW727.17 g/mol
LogP2.12
Rot. Bonds10

About tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate

tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate (PubChem CID 88657108) has the molecular formula C29H37ClN7O11S+ and a molecular weight of 727.17 g/mol. Its IUPAC name is tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate
PubChem CID88657108
Molecular FormulaC29H37ClN7O11S+
Molecular Weight727.17 g/mol
Exact Mass726.20
IUPAC Nametert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C(Cc2ccccc2)[N+]2(C(C)(C)C)OC2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H36ClN7O11S/c1-28(2,3)37(27(42)48-37)16(12-15-10-8-7-9-11-15)23(40)35-49(43,44)45-13-17-19(38)20(39)24(46-17)36-14-31-18-21(32-25(30)34-22(18)36)33-26(41)47-29(4,5)6/h7-11,14,16-17,19-20,24,38-39H,12-13H2,1-6H3,(H-,32,33,34,35,40,41)/p+1/t16?,17-,19-,20-,24-,37?/m1/s1
InChIKeyYBZZRERZMSYFDJ-LIFNDTTBSA-O
XLogP2.12
TPSA233.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
CID 140773136
[(1R)-1-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 134326810
[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469422
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22877228
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
[1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
CID 146559687
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate (CID 88657108) is tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C(Cc2ccccc2)[N+]2(C(C)(C)C)OC2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate?
The InChIKey is YBZZRERZMSYFDJ-LIFNDTTBSA-O. The full InChI is InChI=1S/C29H36ClN7O11S/c1-28(2,3)37(27(42)48-37)16(12-15-10-8-7-9-11-15)23(40)35-49(43,44)45-13-17-19(38)20(39)24(46-17)36-14-31-18-21(32-25(30)34-22(18)36)33-26(41)47-29(4,5)6/h7-11,14,16-17,19-20,24,38-39H,12-13H2,1-6H3,(H-,32,33,34,35,40,41)/p+1/t16?,17-,19-,20-,24-,37?/m1/s1.
What are the key properties of tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate?
tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate has a molecular weight of 727.17 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate is sourced from PubChem (CID 88657108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).