cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate

C26H33ClN5O9P — CID 143327522

IUPACcyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCOc1ncnc2c1ncn2C1OC(COP(=O)(NC(C)(C)C(=O)OC2CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H33ClN5O9P/c1-25(2,24(34)39-16-6-5-7-16)31-42(36,41-17-10-8-15(27)9-11-17)38-12-18-20(33)26(3,35)23(40-18)32-14-30-19-21(32)28-13-29-22(19)37-4/h8-11,13-14,16,18,20,23,33,35H,5-7,12H2,1-4H3,(H,31,36)/t18?,20-,23?,26-,42?/m1/s1
InChIKeyIXCYALJERRGYHK-DMRGJPRTSA-N
MW626.00 g/mol
LogP3.17
Rot. Bonds11

About cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate

cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate (PubChem CID 143327522) has the molecular formula C26H33ClN5O9P and a molecular weight of 626.00 g/mol. Its IUPAC name is cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namecyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
PubChem CID143327522
Molecular FormulaC26H33ClN5O9P
Molecular Weight626.00 g/mol
Exact Mass625.17
IUPAC Namecyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCOc1ncnc2c1ncn2C1OC(COP(=O)(NC(C)(C)C(=O)OC2CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C26H33ClN5O9P/c1-25(2,24(34)39-16-6-5-7-16)31-42(36,41-17-10-8-15(27)9-11-17)38-12-18-20(33)26(3,35)23(40-18)32-14-30-19-21(32)28-13-29-22(19)37-4/h8-11,13-14,16,18,20,23,33,35H,5-7,12H2,1-4H3,(H,31,36)/t18?,20-,23?,26-,42?/m1/s1
InChIKeyIXCYALJERRGYHK-DMRGJPRTSA-N
XLogP3.17
TPSA176.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.00
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327047
methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327251
propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327744
[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327787
methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327246
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77451799
[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 143327953
(2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327023
methyl 2-[[[(3R,4R)-5-[2-amino-6-[amino(cyclopropyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143326950
N'-[9-[(3R,4R)-5-[[(4-chlorophenoxy)-[(3-oxo-1,4-dihydroisochromen-4-yl)amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 143327017
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 127032393

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate (CID 143327522) is cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate is COc1ncnc2c1ncn2C1OC(COP(=O)(NC(C)(C)C(=O)OC2CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is IXCYALJERRGYHK-DMRGJPRTSA-N. The full InChI is InChI=1S/C26H33ClN5O9P/c1-25(2,24(34)39-16-6-5-7-16)31-42(36,41-17-10-8-15(27)9-11-17)38-12-18-20(33)26(3,35)23(40-18)32-14-30-19-21(32)28-13-29-22(19)37-4/h8-11,13-14,16,18,20,23,33,35H,5-7,12H2,1-4H3,(H,31,36)/t18?,20-,23?,26-,42?/m1/s1.
What are the key properties of cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate?
cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 626.00 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).