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

C34H48N8O10 — CID 70464838

IUPACethyl (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
SMILESCCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(OCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H48N8O10/c1-8-48-30(45)25-23(24(43)29(50-25)41-18-40-22-26(36)38-17-39-27(22)41)42(32(47)52-34(5,6)7)28(44)21(35)16-19-10-12-20(13-11-19)49-15-9-14-37-31(46)51-33(2,3)4/h10-13,17-18,21,23-25,29,43H,8-9,14-16,35H2,1-7H3,(H,37,46)(H2,36,38,39)/t21-,23-,24+,25-,29+/m0/s1
InChIKeyDGLOILSWCULQBH-XKXWRXEVSA-N
MW728.80 g/mol
LogP2.23
Rot. Bonds12

About 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

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 (PubChem CID 70464838) has the molecular formula C34H48N8O10 and a molecular weight of 728.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID70464838
Molecular FormulaC34H48N8O10
Molecular Weight728.80 g/mol
Exact Mass728.35
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(OCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H48N8O10/c1-8-48-30(45)25-23(24(43)29(50-25)41-18-40-22-26(36)38-17-39-27(22)41)42(32(47)52-34(5,6)7)28(44)21(35)16-19-10-12-20(13-11-19)49-15-9-14-37-31(46)51-33(2,3)4/h10-13,17-18,21,23-25,29,43H,8-9,14-16,35H2,1-7H3,(H,37,46)(H2,36,38,39)/t21-,23-,24+,25-,29+/m0/s1
InChIKeyDGLOILSWCULQBH-XKXWRXEVSA-N
XLogP2.23
TPSA245.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
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)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44601590
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(OCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is DGLOILSWCULQBH-XKXWRXEVSA-N. The full InChI is InChI=1S/C34H48N8O10/c1-8-48-30(45)25-23(24(43)29(50-25)41-18-40-22-26(36)38-17-39-27(22)41)42(32(47)52-34(5,6)7)28(44)21(35)16-19-10-12-20(13-11-19)49-15-9-14-37-31(46)51-33(2,3)4/h10-13,17-18,21,23-25,29,43H,8-9,14-16,35H2,1-7H3,(H,37,46)(H2,36,38,39)/t21-,23-,24+,25-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 728.80 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70464838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).