(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C27H38N10O4S — CID 71536173

IUPAC(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC1(C)O[C@@H]2C(Cn3cnc4c(N)ncnc43)OC(Cn3cc(CCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)[C@@H]2O1
InChIInChI=1S/C27H38N10O4S/c1-27(2)40-22-17(10-36-14-31-21-24(28)29-13-30-25(21)36)39-18(23(22)41-27)11-37-9-15(34-35-37)7-5-3-4-6-8-19-20-16(12-42-19)32-26(38)33-20/h9,13-14,16-20,22-23H,3-8,10-12H2,1-2H3,(H2,28,29,30)(H2,32,33,38)/t16-,17?,18?,19-,20-,22+,23-/m0/s1
InChIKeyQQZXKHAQRPTXHR-RTMYYYPASA-N
MW598.73 g/mol
LogP1.65
Rot. Bonds11

About (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 71536173) has the molecular formula C27H38N10O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID71536173
Molecular FormulaC27H38N10O4S
Molecular Weight598.73 g/mol
Exact Mass598.28
IUPAC Name(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC1(C)O[C@@H]2C(Cn3cnc4c(N)ncnc43)OC(Cn3cc(CCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)[C@@H]2O1
InChIInChI=1S/C27H38N10O4S/c1-27(2)40-22-17(10-36-14-31-21-24(28)29-13-30-25(21)36)39-18(23(22)41-27)11-37-9-15(34-35-37)7-5-3-4-6-8-19-20-16(12-42-19)32-26(38)33-20/h9,13-14,16-20,22-23H,3-8,10-12H2,1-2H3,(H2,28,29,30)(H2,32,33,38)/t16-,17?,18?,19-,20-,22+,23-/m0/s1
InChIKeyQQZXKHAQRPTXHR-RTMYYYPASA-N
XLogP1.65
TPSA169.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Related Compounds

(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 71535903
N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 145054313
[(3aR,4R,6S,6aS)-6-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136570
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 162472545
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide
CID 163810994
(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134136470
CID 159528134
CID 159528134
9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
CID 101070451
(1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate
CID 175683452
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 140684090
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 163482237
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 171934768

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 71536173) is (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC1(C)O[C@@H]2C(Cn3cnc4c(N)ncnc43)OC(Cn3cc(CCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)[C@@H]2O1.
What is the InChIKey of (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QQZXKHAQRPTXHR-RTMYYYPASA-N. The full InChI is InChI=1S/C27H38N10O4S/c1-27(2)40-22-17(10-36-14-31-21-24(28)29-13-30-25(21)36)39-18(23(22)41-27)11-37-9-15(34-35-37)7-5-3-4-6-8-19-20-16(12-42-19)32-26(38)33-20/h9,13-14,16-20,22-23H,3-8,10-12H2,1-2H3,(H2,28,29,30)(H2,32,33,38)/t16-,17?,18?,19-,20-,22+,23-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 598.73 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 71536173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).