6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine

C27H41N12O9PS — CID 174012028

IUPAC6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine
SMILESCCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(NS(=O)(=O)N(C)C)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COC(C)C
InChIInChI=1S/C27H41N12O9PS/c1-6-43-16-7-20(38-13-34-22-24(28)30-11-32-26(22)38)47-19(16)10-45-49(40,36-50(41,42)37(4)5)48-17-8-21(46-18(17)9-44-15(2)3)39-14-35-23-25(29)31-12-33-27(23)39/h11-21H,6-10H2,1-5H3,(H,36,40)(H2,28,30,32)(H2,29,31,33)/t16-,17-,18?,19?,20-,21-,49?/m1/s1
InChIKeyVYYQXBJWQKYNFM-GBTCQGATSA-N
MW740.74 g/mol
LogP1.14
Rot. Bonds15

About 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine

6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine (PubChem CID 174012028) has the molecular formula C27H41N12O9PS and a molecular weight of 740.74 g/mol. Its IUPAC name is 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine.

Molecular Properties

Compound Name6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine
PubChem CID174012028
Molecular FormulaC27H41N12O9PS
Molecular Weight740.74 g/mol
Exact Mass740.26
IUPAC Name6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine
SMILESCCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(NS(=O)(=O)N(C)C)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COC(C)C
InChIInChI=1S/C27H41N12O9PS/c1-6-43-16-7-20(38-13-34-22-24(28)30-11-32-26(22)38)47-19(16)10-45-49(40,36-50(41,42)37(4)5)48-17-8-21(46-18(17)9-44-15(2)3)39-14-35-23-25(29)31-12-33-27(23)39/h11-21H,6-10H2,1-5H3,(H,36,40)(H2,28,30,32)(H2,29,31,33)/t16-,17-,18?,19?,20-,21-,49?/m1/s1
InChIKeyVYYQXBJWQKYNFM-GBTCQGATSA-N
XLogP1.14
TPSA261.10 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.74
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine with MolForge

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Related Compounds

N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide
CID 174011993
N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide
CID 165006225
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate
CID 58369781
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
CID 172873703
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 100941884
[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680403
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine?
The IUPAC name of 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine (CID 174012028) is 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine.
What is the SMILES notation for 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine?
The canonical SMILES for 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine is CCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(NS(=O)(=O)N(C)C)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COC(C)C.
What is the InChIKey of 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine?
The InChIKey is VYYQXBJWQKYNFM-GBTCQGATSA-N. The full InChI is InChI=1S/C27H41N12O9PS/c1-6-43-16-7-20(38-13-34-22-24(28)30-11-32-26(22)38)47-19(16)10-45-49(40,36-50(41,42)37(4)5)48-17-8-21(46-18(17)9-44-15(2)3)39-14-35-23-25(29)31-12-33-27(23)39/h11-21H,6-10H2,1-5H3,(H,36,40)(H2,28,30,32)(H2,29,31,33)/t16-,17-,18?,19?,20-,21-,49?/m1/s1.
What are the key properties of 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine?
6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine has a molecular weight of 740.74 g/mol, XLogP of 1.14, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine is sourced from PubChem (CID 174012028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).