[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H26N6O14P2Se — CID 10652408

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16+,20-/m1/s1
InChIKeyYULSESLRMNNQOO-FAAWYDDFSA-N
MW715.36 g/mol
LogP-2.70
Rot. Bonds11

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 10652408) has the molecular formula C20H26N6O14P2Se and a molecular weight of 715.36 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID10652408
Molecular FormulaC20H26N6O14P2Se
Molecular Weight715.36 g/mol
Exact Mass716.01
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16+,20-/m1/s1
InChIKeyYULSESLRMNNQOO-FAAWYDDFSA-N
XLogP-2.70
TPSA314.38 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.36
LogP ≤ 5-2.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 10652408) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is YULSESLRMNNQOO-FAAWYDDFSA-N. The full InChI is InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16+,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 715.36 g/mol, XLogP of -2.70, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10652408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).