6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol

C136H176N32O20S4 — CID 177430049

IUPAC6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol
SMILESCCCCCCCCCCCC1c2cc3c4c(OCc5cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn5)c2Oc2c1cc1c(c2OCc2cn(CC5OC(n6c(S)nc7c(N)ncnc76)C6OC(C)(C)OC56)nn2)Oc2c(cc5c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)Oc2c(cc(c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)O4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C136H176N32O20S4/c1-13-17-21-25-29-33-37-41-45-49-77-81-53-83-78(50-46-42-38-34-30-26-22-18-14-2)85-55-87-80(52-48-44-40-36-32-28-24-20-16-4)88-56-86-79(51-47-43-39-35-31-27-23-19-15-3)84-54-82(77)98-110(170-66-74-58-162(158-154-74)62-90-106-114(186-134(7,8)182-106)126(174-90)166-122-94(150-130(166)190)118(138)142-70-146-122)100(84)179-102(86)112(172-68-76-60-164(160-156-76)64-92-108-116(188-136(11,12)184-108)128(176-92)168-124-96(152-132(168)192)120(140)144-72-148-124)104(88)180-103(87)111(171-67-75-59-163(159-155-75)63-91-107-115(187-135(9,10)183-107)127(175-91)167-123-95(151-131(167)191)119(139)143-71-147-123)101(85)178-99(83)109(97(81)177-98)169-65-73-57-161(157-153-73)61-89-105-113(185-133(5,6)181-105)125(173-89)165-121-93(149-129(165)189)117(137)141-69-145-121/h53-60,69-72,77-80,89-92,105-108,113-116,125-128H,13-52,61-68H2,1-12H3,(H,149,189)(H,150,190)(H,151,191)(H,152,192)(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148)
InChIKeyAINVHXQYMNULNN-UHFFFAOYSA-N
MW2707.38 g/mol
LogP25.83
Rot. Bonds64

About 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol

6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol (PubChem CID 177430049) has the molecular formula C136H176N32O20S4 and a molecular weight of 2707.38 g/mol. Its IUPAC name is 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol.

Molecular Properties

Compound Name6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol
PubChem CID177430049
Molecular FormulaC136H176N32O20S4
Molecular Weight2707.38 g/mol
Exact Mass2705.26
IUPAC Name6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol
SMILESCCCCCCCCCCCC1c2cc3c4c(OCc5cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn5)c2Oc2c1cc1c(c2OCc2cn(CC5OC(n6c(S)nc7c(N)ncnc76)C6OC(C)(C)OC56)nn2)Oc2c(cc5c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)Oc2c(cc(c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)O4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C136H176N32O20S4/c1-13-17-21-25-29-33-37-41-45-49-77-81-53-83-78(50-46-42-38-34-30-26-22-18-14-2)85-55-87-80(52-48-44-40-36-32-28-24-20-16-4)88-56-86-79(51-47-43-39-35-31-27-23-19-15-3)84-54-82(77)98-110(170-66-74-58-162(158-154-74)62-90-106-114(186-134(7,8)182-106)126(174-90)166-122-94(150-130(166)190)118(138)142-70-146-122)100(84)179-102(86)112(172-68-76-60-164(160-156-76)64-92-108-116(188-136(11,12)184-108)128(176-92)168-124-96(152-132(168)192)120(140)144-72-148-124)104(88)180-103(87)111(171-67-75-59-163(159-155-75)63-91-107-115(187-135(9,10)183-107)127(175-91)167-123-95(151-131(167)191)119(139)143-71-147-123)101(85)178-99(83)109(97(81)177-98)169-65-73-57-161(157-153-73)61-89-105-113(185-133(5,6)181-105)125(173-89)165-121-93(149-129(165)189)117(137)141-69-145-121/h53-60,69-72,77-80,89-92,105-108,113-116,125-128H,13-52,61-68H2,1-12H3,(H,149,189)(H,150,190)(H,151,191)(H,152,192)(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148)
InChIKeyAINVHXQYMNULNN-UHFFFAOYSA-N
XLogP25.83
TPSA585.92 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds64
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002707.38
LogP ≤ 525.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol?
The IUPAC name of 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol (CID 177430049) is 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol.
What is the SMILES notation for 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol?
The canonical SMILES for 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol is CCCCCCCCCCCC1c2cc3c4c(OCc5cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn5)c2Oc2c1cc1c(c2OCc2cn(CC5OC(n6c(S)nc7c(N)ncnc76)C6OC(C)(C)OC56)nn2)Oc2c(cc5c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)Oc2c(cc(c(c2OCc2cn(CC6OC(n7c(S)nc8c(N)ncnc87)C7OC(C)(C)OC67)nn2)O4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.
What is the InChIKey of 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol?
The InChIKey is AINVHXQYMNULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H176N32O20S4/c1-13-17-21-25-29-33-37-41-45-49-77-81-53-83-78(50-46-42-38-34-30-26-22-18-14-2)85-55-87-80(52-48-44-40-36-32-28-24-20-16-4)88-56-86-79(51-47-43-39-35-31-27-23-19-15-3)84-54-82(77)98-110(170-66-74-58-162(158-154-74)62-90-106-114(186-134(7,8)182-106)126(174-90)166-122-94(150-130(166)190)118(138)142-70-146-122)100(84)179-102(86)112(172-68-76-60-164(160-156-76)64-92-108-116(188-136(11,12)184-108)128(176-92)168-124-96(152-132(168)192)120(140)144-72-148-124)104(88)180-103(87)111(171-67-75-59-163(159-155-75)63-91-107-115(187-135(9,10)183-107)127(175-91)167-123-95(151-131(167)191)119(139)143-71-147-123)101(85)178-99(83)109(97(81)177-98)169-65-73-57-161(157-153-73)61-89-105-113(185-133(5,6)181-105)125(173-89)165-121-93(149-129(165)189)117(137)141-69-145-121/h53-60,69-72,77-80,89-92,105-108,113-116,125-128H,13-52,61-68H2,1-12H3,(H,149,189)(H,150,190)(H,151,191)(H,152,192)(H2,137,141,145)(H2,138,142,146)(H2,139,143,147)(H2,140,144,148).
What are the key properties of 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol?
6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol has a molecular weight of 2707.38 g/mol, XLogP of 25.83, 64 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol is sourced from PubChem (CID 177430049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).