ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate

C26H32N8O9 — CID 22828229

IUPACethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N8O9/c1-5-41-24(37)19-16(18(35)23(42-19)33-12-30-17-20(27)28-11-29-21(17)33)32-22(36)15(31-25(38)43-26(2,3)4)10-13-6-8-14(9-7-13)34(39)40/h6-9,11-12,15-16,18-19,23,35H,5,10H2,1-4H3,(H,31,38)(H,32,36)(H2,27,28,29)/t15?,16-,18+,19-,23+/m0/s1
InChIKeyCZNQMRZSUBEOQB-YATBOPJKSA-N
MW600.59 g/mol
LogP0.76
Rot. Bonds9

About ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate

ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate (PubChem CID 22828229) has the molecular formula C26H32N8O9 and a molecular weight of 600.59 g/mol. Its IUPAC name is ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate
PubChem CID22828229
Molecular FormulaC26H32N8O9
Molecular Weight600.59 g/mol
Exact Mass600.23
IUPAC Nameethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N8O9/c1-5-41-24(37)19-16(18(35)23(42-19)33-12-30-17-20(27)28-11-29-21(17)33)32-22(36)15(31-25(38)43-26(2,3)4)10-13-6-8-14(9-7-13)34(39)40/h6-9,11-12,15-16,18-19,23,35H,5,10H2,1-4H3,(H,31,38)(H,32,36)(H2,27,28,29)/t15?,16-,18+,19-,23+/m0/s1
InChIKeyCZNQMRZSUBEOQB-YATBOPJKSA-N
XLogP0.76
TPSA235.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylate
CID 70464838
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 136773331
tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 118303851
[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid
CID 121442691
(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid
CID 22828225
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid
CID 22828224
3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
CID 21147275
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[(2R)-4-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propylamino]-1-phenylbutan-2-yl]carbamate
CID 66805534

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate (CID 22828229) is ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate?
The InChIKey is CZNQMRZSUBEOQB-YATBOPJKSA-N. The full InChI is InChI=1S/C26H32N8O9/c1-5-41-24(37)19-16(18(35)23(42-19)33-12-30-17-20(27)28-11-29-21(17)33)32-22(36)15(31-25(38)43-26(2,3)4)10-13-6-8-14(9-7-13)34(39)40/h6-9,11-12,15-16,18-19,23,35H,5,10H2,1-4H3,(H,31,38)(H,32,36)(H2,27,28,29)/t15?,16-,18+,19-,23+/m0/s1.
What are the key properties of ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate?
ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate has a molecular weight of 600.59 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate is sourced from PubChem (CID 22828229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).