[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C42H57N15O26P4+2 — CID 162005527

IUPAC[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)nc(N)nc54)CC3O)C(O)C2O)c1.NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(O)C2O)c1
InChIInChI=1S/C21H28N8O13P2.C21H27N7O13P2/c22-17-14-19(27-21(24)26-17)29(8-25-14)13-4-10(30)11(40-13)6-38-43(34,35)42-44(36,37)39-7-12-15(31)16(32)20(41-12)28-3-1-2-9(5-28)18(23)33;22-18-15-20(25-8-24-18)28(9-26-15)14-4-11(29)12(39-14)6-37-42(33,34)41-43(35,36)38-7-13-16(30)17(31)21(40-13)27-3-1-2-10(5-27)19(23)32/h1-3,5,8,10-13,15-16,20,30-32H,4,6-7H2,(H7-,22,23,24,26,27,33,34,35,36,37);1-3,5,8-9,11-14,16-17,21,29-31H,4,6-7H2,(H5-,22,23,24,25,32,33,34,35,36)/p+2
InChIKeyYSTYRTALGQWETD-UHFFFAOYSA-P
MW1311.89 g/mol
LogP-4.39
Rot. Bonds22

About [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162005527) has the molecular formula C42H57N15O26P4+2 and a molecular weight of 1311.89 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID162005527
Molecular FormulaC42H57N15O26P4+2
Molecular Weight1311.89 g/mol
Exact Mass1311.25
IUPAC Name[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)nc(N)nc54)CC3O)C(O)C2O)c1.NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(O)C2O)c1
InChIInChI=1S/C21H28N8O13P2.C21H27N7O13P2/c22-17-14-19(27-21(24)26-17)29(8-25-14)13-4-10(30)11(40-13)6-38-43(34,35)42-44(36,37)39-7-12-15(31)16(32)20(41-12)28-3-1-2-9(5-28)18(23)33;22-18-15-20(25-8-24-18)28(9-26-15)14-4-11(29)12(39-14)6-37-42(33,34)41-43(35,36)38-7-13-16(30)17(31)21(40-13)27-3-1-2-10(5-27)19(23)32/h1-3,5,8,10-13,15-16,20,30-32H,4,6-7H2,(H7-,22,23,24,26,27,33,34,35,36,37);1-3,5,8-9,11-14,16-17,21,29-31H,4,6-7H2,(H5-,22,23,24,25,32,33,34,35,36)/p+2
InChIKeyYSTYRTALGQWETD-UHFFFAOYSA-P
XLogP-4.39
TPSA622.08 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.89
LogP ≤ 5-4.39
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(6,8-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24822417
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24802370
[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 5315997
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171443323
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171381260
[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 929
[[(2R,3S,4S,5R)-4-amino-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 14825063
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
CID 57365956
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;tetrahydrate
CID 2723688
sodium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 146014374
[[(2S,3R,4S,5S)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 71299816
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 11308335

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 162005527) is [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)nc(N)nc54)CC3O)C(O)C2O)c1.NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)CC3O)C(O)C2O)c1.
What is the InChIKey of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is YSTYRTALGQWETD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N8O13P2.C21H27N7O13P2/c22-17-14-19(27-21(24)26-17)29(8-25-14)13-4-10(30)11(40-13)6-38-43(34,35)42-44(36,37)39-7-12-15(31)16(32)20(41-12)28-3-1-2-9(5-28)18(23)33;22-18-15-20(25-8-24-18)28(9-26-15)14-4-11(29)12(39-14)6-37-42(33,34)41-43(35,36)38-7-13-16(30)17(31)21(40-13)27-3-1-2-10(5-27)19(23)32/h1-3,5,8,10-13,15-16,20,30-32H,4,6-7H2,(H7-,22,23,24,26,27,33,34,35,36,37);1-3,5,8-9,11-14,16-17,21,29-31H,4,6-7H2,(H5-,22,23,24,25,32,33,34,35,36)/p+2.
What are the key properties of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1311.89 g/mol, XLogP of -4.39, 22 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162005527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).