(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate

C27H34N8O8 — CID 71160321

IUPAC(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
SMILESNc1nc(CC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2CO[C@H](C(=O)NC1CC1)[C@H](O)CO
InChIInChI=1S/C27H34N8O8/c28-24-22-25(34(14-29-22)15-43-23(20(37)12-36)26(38)30-18-3-4-18)32-21(31-24)11-16-7-9-33(10-8-16)27(39)42-13-17-1-5-19(6-2-17)35(40)41/h1-2,5-6,14,16,18,20,23,36-37H,3-4,7-13,15H2,(H,30,38)(H2,28,31,32)/t20-,23+/m1/s1
InChIKeyGGLBPLJUWCWMPX-OFNKIYASSA-N
MW598.62 g/mol
LogP0.88
Rot. Bonds12

About (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate

(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 71160321) has the molecular formula C27H34N8O8 and a molecular weight of 598.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID71160321
Molecular FormulaC27H34N8O8
Molecular Weight598.62 g/mol
Exact Mass598.25
IUPAC Name(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
SMILESNc1nc(CC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2CO[C@H](C(=O)NC1CC1)[C@H](O)CO
InChIInChI=1S/C27H34N8O8/c28-24-22-25(34(14-29-22)15-43-23(20(37)12-36)26(38)30-18-3-4-18)32-21(31-24)11-16-7-9-33(10-8-16)27(39)42-13-17-1-5-19(6-2-17)35(40)41/h1-2,5-6,14,16,18,20,23,36-37H,3-4,7-13,15H2,(H,30,38)(H2,28,31,32)/t20-,23+/m1/s1
InChIKeyGGLBPLJUWCWMPX-OFNKIYASSA-N
XLogP0.88
TPSA221.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25096084
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl (2R,4S)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 24805388
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 89323916
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
CID 18621035
(4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 24872774
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 70373041

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 71160321) is (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate is Nc1nc(CC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2CO[C@H](C(=O)NC1CC1)[C@H](O)CO.
What is the InChIKey of (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GGLBPLJUWCWMPX-OFNKIYASSA-N. The full InChI is InChI=1S/C27H34N8O8/c28-24-22-25(34(14-29-22)15-43-23(20(37)12-36)26(38)30-18-3-4-18)32-21(31-24)11-16-7-9-33(10-8-16)27(39)42-13-17-1-5-19(6-2-17)35(40)41/h1-2,5-6,14,16,18,20,23,36-37H,3-4,7-13,15H2,(H,30,38)(H2,28,31,32)/t20-,23+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate?
(4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 598.62 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[[6-amino-9-[[(2S,3R)-1-(cyclopropylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71160321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).