tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane

C49H79I2N10O25P3 — CID 158511236

IUPACtert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane
SMILESC.C.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.ICI
InChIInChI=1S/C23H36N5O17P3.C23H33N5O8.CH2I2.2CH4/c1-23(2,3)43-19(32)6-4-5-9-40-18(31)8-7-16(30)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(29)15(42-17)11-41-47(36,37)45-48(38,39)44-46(33,34)35;1-23(2,3)36-19(33)6-4-5-9-34-18(32)8-7-16(31)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(30)15(11-29)35-17;2-1-3;;/h12-15,17,29H,4-11H2,1-3H3,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,27,30);12-15,17,29-30H,4-11H2,1-3H3,(H,24,25,27,31);1H2;2*1H4/t2*14?,15-,17-;;;/m11.../s1
InChIKeyHLBSZYZJDYMEIM-RYDPWPOOSA-N
MW1554.95 g/mol
LogP5.92
Rot. Bonds28

About tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane

tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane (PubChem CID 158511236) has the molecular formula C49H79I2N10O25P3 and a molecular weight of 1554.95 g/mol. Its IUPAC name is tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane.

Molecular Properties

Compound Nametert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane
PubChem CID158511236
Molecular FormulaC49H79I2N10O25P3
Molecular Weight1554.95 g/mol
Exact Mass1554.25
IUPAC Nametert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane
SMILESC.C.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.ICI
InChIInChI=1S/C23H36N5O17P3.C23H33N5O8.CH2I2.2CH4/c1-23(2,3)43-19(32)6-4-5-9-40-18(31)8-7-16(30)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(29)15(42-17)11-41-47(36,37)45-48(38,39)44-46(33,34)35;1-23(2,3)36-19(33)6-4-5-9-34-18(32)8-7-16(31)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(30)15(11-29)35-17;2-1-3;;/h12-15,17,29H,4-11H2,1-3H3,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,27,30);12-15,17,29-30H,4-11H2,1-3H3,(H,24,25,27,31);1H2;2*1H4/t2*14?,15-,17-;;;/m11.../s1
InChIKeyHLBSZYZJDYMEIM-RYDPWPOOSA-N
XLogP5.92
TPSA489.57 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.95
LogP ≤ 55.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane with MolForge

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Related Compounds

[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90971938
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane?
The IUPAC name of tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane (CID 158511236) is tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane.
What is the SMILES notation for tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane?
The canonical SMILES for tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane is C.C.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1.CC(C)(C)OC(=O)CCCCOC(=O)CCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.ICI.
What is the InChIKey of tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane?
The InChIKey is HLBSZYZJDYMEIM-RYDPWPOOSA-N. The full InChI is InChI=1S/C23H36N5O17P3.C23H33N5O8.CH2I2.2CH4/c1-23(2,3)43-19(32)6-4-5-9-40-18(31)8-7-16(30)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(29)15(42-17)11-41-47(36,37)45-48(38,39)44-46(33,34)35;1-23(2,3)36-19(33)6-4-5-9-34-18(32)8-7-16(31)27-21-20-22(25-12-24-21)28(13-26-20)17-10-14(30)15(11-29)35-17;2-1-3;;/h12-15,17,29H,4-11H2,1-3H3,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,27,30);12-15,17,29-30H,4-11H2,1-3H3,(H,24,25,27,31);1H2;2*1H4/t2*14?,15-,17-;;;/m11.../s1.
What are the key properties of tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane?
tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane has a molecular weight of 1554.95 g/mol, XLogP of 5.92, 28 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane is sourced from PubChem (CID 158511236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).