N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide

C29H44N8O6S — CID 118925989

IUPACN-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN(CCCCC(O)Nc1cc(C(C)(C)C)ccc1N)S(C)(=O)=O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C29H44N8O6S/c1-28(2,3)17-10-11-18(30)19(13-17)35-21(38)9-7-8-12-36(44(6,39)40)14-20-23-24(43-29(4,5)42-23)27(41-20)37-16-34-22-25(31)32-15-33-26(22)37/h10-11,13,15-16,20-21,23-24,27,35,38H,7-9,12,14,30H2,1-6H3,(H2,31,32,33)/t20-,21?,23-,24-,27-/m1/s1
InChIKeySVNBZBUJCFCYJC-CWEQLFKFSA-N
MW632.79 g/mol
LogP2.57
Rot. Bonds11

About N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide

N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide (PubChem CID 118925989) has the molecular formula C29H44N8O6S and a molecular weight of 632.79 g/mol. Its IUPAC name is N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide
PubChem CID118925989
Molecular FormulaC29H44N8O6S
Molecular Weight632.79 g/mol
Exact Mass632.31
IUPAC NameN-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN(CCCCC(O)Nc1cc(C(C)(C)C)ccc1N)S(C)(=O)=O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C29H44N8O6S/c1-28(2,3)17-10-11-18(30)19(13-17)35-21(38)9-7-8-12-36(44(6,39)40)14-20-23-24(43-29(4,5)42-23)27(41-20)37-16-34-22-25(31)32-15-33-26(22)37/h10-11,13,15-16,20-21,23-24,27,35,38H,7-9,12,14,30H2,1-6H3,(H2,31,32,33)/t20-,21?,23-,24-,27-/m1/s1
InChIKeySVNBZBUJCFCYJC-CWEQLFKFSA-N
XLogP2.57
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide with MolForge

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Related Compounds

3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67963240
6-[[(3aR,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-methylamino]-N-(4-tert-butylphenyl)hexanamide
CID 159176603
9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989184
1-[3-[[(3aR,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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
CID 67973751
[(3aR,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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid
CID 67975643
2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042
1-[2-[[(3aR,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-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
[4-[[(3aR,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-methylamino]-2-methylbutan-2-yl]carbamic acid
CID 67973684
5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
CID 67989010
N'-[[(3aR,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]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 86702403
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
tert-butyl N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-sulfamoylcarbamate
CID 134953699

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide?
The IUPAC name of N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide (CID 118925989) is N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide?
The canonical SMILES for N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN(CCCCC(O)Nc1cc(C(C)(C)C)ccc1N)S(C)(=O)=O)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide?
The InChIKey is SVNBZBUJCFCYJC-CWEQLFKFSA-N. The full InChI is InChI=1S/C29H44N8O6S/c1-28(2,3)17-10-11-18(30)19(13-17)35-21(38)9-7-8-12-36(44(6,39)40)14-20-23-24(43-29(4,5)42-23)27(41-20)37-16-34-22-25(31)32-15-33-26(22)37/h10-11,13,15-16,20-21,23-24,27,35,38H,7-9,12,14,30H2,1-6H3,(H2,31,32,33)/t20-,21?,23-,24-,27-/m1/s1.
What are the key properties of N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide?
N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide has a molecular weight of 632.79 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,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]-N-[5-(2-amino-5-tert-butylanilino)-5-hydroxypentyl]methanesulfonamide is sourced from PubChem (CID 118925989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).