tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate

C26H41N8O10PS — CID 143327233

IUPACtert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)OC1=CC=CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N8O10PS/c1-15(22(36)43-25(2,3)4)31-45(38,44-16-11-9-8-10-12-16)41-13-17-19(35)26(5,37)23(42-17)34-14-28-18-20(29-24(27)30-21(18)34)33(6)32-46(7,39)40/h8-9,11,14-15,17,19,23,32,35,37H,10,12-13H2,1-7H3,(H,31,38)(H2,27,29,30)/t15?,17?,19-,23?,26-,45?/m1/s1
InChIKeyYRDQVDLMPNIXLH-STWBYFTJSA-N
MW688.70 g/mol
LogP1.01
Rot. Bonds12

About tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate

tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate (PubChem CID 143327233) has the molecular formula C26H41N8O10PS and a molecular weight of 688.70 g/mol. Its IUPAC name is tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate
PubChem CID143327233
Molecular FormulaC26H41N8O10PS
Molecular Weight688.70 g/mol
Exact Mass688.24
IUPAC Nametert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)OC1=CC=CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N8O10PS/c1-15(22(36)43-25(2,3)4)31-45(38,44-16-11-9-8-10-12-16)41-13-17-19(35)26(5,37)23(42-17)34-14-28-18-20(29-24(27)30-21(18)34)33(6)32-46(7,39)40/h8-9,11,14-15,17,19,23,32,35,37H,10,12-13H2,1-7H3,(H,31,38)(H2,27,29,30)/t15?,17?,19-,23?,26-,45?/m1/s1
InChIKeyYRDQVDLMPNIXLH-STWBYFTJSA-N
XLogP1.01
TPSA242.58 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate 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

benzyl 2-[[[5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 75025638
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
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
[(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
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
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77451799
ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 173476396
(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327747
propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527500
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 154993131
3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 46853421
(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one
CID 90307059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate (CID 143327233) is tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)OC1=CC=CCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is YRDQVDLMPNIXLH-STWBYFTJSA-N. The full InChI is InChI=1S/C26H41N8O10PS/c1-15(22(36)43-25(2,3)4)31-45(38,44-16-11-9-8-10-12-16)41-13-17-19(35)26(5,37)23(42-17)34-14-28-18-20(29-24(27)30-21(18)34)33(6)32-46(7,39)40/h8-9,11,14-15,17,19,23,32,35,37H,10,12-13H2,1-7H3,(H,31,38)(H2,27,29,30)/t15?,17?,19-,23?,26-,45?/m1/s1.
What are the key properties of tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate?
tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 688.70 g/mol, XLogP of 1.01, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 143327233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).