[(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

C26H42N10O23P4+2 — CID 162208257

IUPAC[(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
SMILESC=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OC[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40N10O23P4/c1-9-14-20(31-25(27)30-9)35(7-29-14)23-18(39)16(37)12(56-23)5-54-62(48,49)52-3-10(58-60(42,43)44)11(59-61(45,46)47)4-53-63(50,51)55-6-13-17(38)19(40)24(57-13)36-8-34(2)15-21(36)32-26(28)33-22(15)41/h7-8,10-13,16-19,23-24,37-40H,1,3-6H2,2H3,(H11-,27,28,30,31,32,33,41,42,43,44,45,46,47,48,49,50,51)/p+2/t10-,11-,12?,13+,16+,17+,18+,19+,23+,24?/m0/s1
InChIKeyXAKACDZKJALCLS-JUTSDEHYSA-P
MW986.56 g/mol
LogP-5.57
Rot. Bonds19

About [(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

[(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 (PubChem CID 162208257) has the molecular formula C26H42N10O23P4+2 and a molecular weight of 986.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162208257
Molecular FormulaC26H42N10O23P4+2
Molecular Weight986.56 g/mol
Exact Mass986.14
IUPAC Name[(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
SMILESC=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OC[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40N10O23P4/c1-9-14-20(31-25(27)30-9)35(7-29-14)23-18(39)16(37)12(56-23)5-54-62(48,49)52-3-10(58-60(42,43)44)11(59-61(45,46)47)4-53-63(50,51)55-6-13-17(38)19(40)24(57-13)36-8-34(2)15-21(36)32-26(28)33-22(15)41/h7-8,10-13,16-19,23-24,37-40H,1,3-6H2,2H3,(H11-,27,28,30,31,32,33,41,42,43,44,45,46,47,48,49,50,51)/p+2/t10-,11-,12?,13+,16+,17+,18+,19+,23+,24?/m0/s1
InChIKeyXAKACDZKJALCLS-JUTSDEHYSA-P
XLogP-5.57
TPSA495.08 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.56
LogP ≤ 5-5.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 160960284
[(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
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
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]methoxyphosphonamidic acid
CID 164575475
[(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-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
[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 140926148
[[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1NC(N)=Nc2c1[nH]c[n+]2[C@@H]1OC(COP(=O)(O)OC[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is XAKACDZKJALCLS-JUTSDEHYSA-P. The full InChI is InChI=1S/C26H40N10O23P4/c1-9-14-20(31-25(27)30-9)35(7-29-14)23-18(39)16(37)12(56-23)5-54-62(48,49)52-3-10(58-60(42,43)44)11(59-61(45,46)47)4-53-63(50,51)55-6-13-17(38)19(40)24(57-13)36-8-34(2)15-21(36)32-26(28)33-22(15)41/h7-8,10-13,16-19,23-24,37-40H,1,3-6H2,2H3,(H11-,27,28,30,31,32,33,41,42,43,44,45,46,47,48,49,50,51)/p+2/t10-,11-,12?,13+,16+,17+,18+,19+,23+,24?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 986.56 g/mol, XLogP of -5.57, 19 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162208257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).