(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol

C25H33N7O4S — CID 163702950

IUPAC(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CCCCS(=O)CC3OC[C@](O)(n4cnc5c(N)ncnc54)[C@@H]3O)[nH]c2c1
InChIInChI=1S/C25H33N7O4S/c1-24(2,3)15-7-8-16-17(10-15)31-19(30-16)6-4-5-9-37(35)11-18-21(33)25(34,12-36-18)32-14-29-20-22(26)27-13-28-23(20)32/h7-8,10,13-14,18,21,33-34H,4-6,9,11-12H2,1-3H3,(H,30,31)(H2,26,27,28)/t18?,21-,25-,37?/m1/s1
InChIKeyKCPRYSOHFNSJQB-VTGVYYERSA-N
MW527.65 g/mol
LogP1.76
Rot. Bonds8

About (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol

(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol (PubChem CID 163702950) has the molecular formula C25H33N7O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
PubChem CID163702950
Molecular FormulaC25H33N7O4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CCCCS(=O)CC3OC[C@](O)(n4cnc5c(N)ncnc54)[C@@H]3O)[nH]c2c1
InChIInChI=1S/C25H33N7O4S/c1-24(2,3)15-7-8-16-17(10-15)31-19(30-16)6-4-5-9-37(35)11-18-21(33)25(34,12-36-18)32-14-29-20-22(26)27-13-28-23(20)32/h7-8,10,13-14,18,21,33-34H,4-6,9,11-12H2,1-3H3,(H,30,31)(H2,26,27,28)/t18?,21-,25-,37?/m1/s1
InChIKeyKCPRYSOHFNSJQB-VTGVYYERSA-N
XLogP1.76
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123392733
2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol
CID 77390506
(2R,3R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
CID 154470534
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 67975506
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123677068
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
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
N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 134460327
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123710036
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-3-[(1R,3S)-3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]-2-hydroxycyclobutyl]-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-7-ol
CID 129287414
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide
CID 158914440

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol (CID 163702950) is (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCCCS(=O)CC3OC[C@](O)(n4cnc5c(N)ncnc54)[C@@H]3O)[nH]c2c1.
What is the InChIKey of (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol?
The InChIKey is KCPRYSOHFNSJQB-VTGVYYERSA-N. The full InChI is InChI=1S/C25H33N7O4S/c1-24(2,3)15-7-8-16-17(10-15)31-19(30-16)6-4-5-9-37(35)11-18-21(33)25(34,12-36-18)32-14-29-20-22(26)27-13-28-23(20)32/h7-8,10,13-14,18,21,33-34H,4-6,9,11-12H2,1-3H3,(H,30,31)(H2,26,27,28)/t18?,21-,25-,37?/m1/s1.
What are the key properties of (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol?
(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol has a molecular weight of 527.65 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 163702950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).