2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C26H40N10O15P2S+2 — CID 162102908

IUPAC2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OCCSCCOP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H38N10O15P2S/c1-11-14-20(31-25(27)30-11)35(9-29-14)23-18(39)16(37)12(50-23)7-48-52(42,43)46-3-5-54-6-4-47-53(44,45)49-8-13-17(38)19(40)24(51-13)36-10-34(2)15-21(36)32-26(28)33-22(15)41/h9-10,12-13,16-19,23-24,37-40H,1,3-8H2,2H3,(H7-,27,28,30,31,32,33,41,42,43,44,45)/p+2/t12?,13-,16-,17-,18-,19-,23-,24?/m1/s1
InChIKeyXOXNOTLXEUAKIV-FICDZBBYSA-P
MW826.68 g/mol
LogP-3.79
Rot. Bonds16

About 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162102908) has the molecular formula C26H40N10O15P2S+2 and a molecular weight of 826.68 g/mol. Its IUPAC name is 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID162102908
Molecular FormulaC26H40N10O15P2S+2
Molecular Weight826.68 g/mol
Exact Mass826.19
IUPAC Name2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OCCSCCOP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H38N10O15P2S/c1-11-14-20(31-25(27)30-11)35(9-29-14)23-18(39)16(37)12(50-23)7-48-52(42,43)46-3-5-54-6-4-47-53(44,45)49-8-13-17(38)19(40)24(51-13)36-10-34(2)15-21(36)32-26(28)33-22(15)41/h9-10,12-13,16-19,23-24,37-40H,1,3-8H2,2H3,(H7-,27,28,30,31,32,33,41,42,43,44,45)/p+2/t12?,13-,16-,17-,18-,19-,23-,24?/m1/s1
InChIKeyXOXNOTLXEUAKIV-FICDZBBYSA-P
XLogP-3.79
TPSA361.56 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.68
LogP ≤ 5-3.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S)-4-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 162208257
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 159947609
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137136090
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849827
sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 175918762
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 162102908) is 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OCCSCCOP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is XOXNOTLXEUAKIV-FICDZBBYSA-P. The full InChI is InChI=1S/C26H38N10O15P2S/c1-11-14-20(31-25(27)30-11)35(9-29-14)23-18(39)16(37)12(50-23)7-48-52(42,43)46-3-5-54-6-4-47-53(44,45)49-8-13-17(38)19(40)24(51-13)36-10-34(2)15-21(36)32-26(28)33-22(15)41/h9-10,12-13,16-19,23-24,37-40H,1,3-8H2,2H3,(H7-,27,28,30,31,32,33,41,42,43,44,45)/p+2/t12?,13-,16-,17-,18-,19-,23-,24?/m1/s1.
What are the key properties of 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 826.68 g/mol, XLogP of -3.79, 16 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,4R,5R)-5-(2-amino-6-methylidene-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]ethyl [(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162102908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).