[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25N5O10P2 — CID 130424049

IUPAC[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H25N5O10P2/c1-32-19-22-16(20-7-11-5-3-2-4-6-11)13-17(23-19)24(9-21-13)18-15(26)14(25)12(34-18)8-33-36(30,31)10-35(27,28)29/h2-6,9,12,14-15,18,25-26H,7-8,10H2,1H3,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1
InChIKeyGJYSLUTYHOOOSE-SCFUHWHPSA-N
MW545.38 g/mol
LogP0.40
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130424049) has the molecular formula C19H25N5O10P2 and a molecular weight of 545.38 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130424049
Molecular FormulaC19H25N5O10P2
Molecular Weight545.38 g/mol
Exact Mass545.11
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H25N5O10P2/c1-32-19-22-16(20-7-11-5-3-2-4-6-11)13-17(23-19)24(9-21-13)18-15(26)14(25)12(34-18)8-33-36(30,31)10-35(27,28)29/h2-6,9,12,14-15,18,25-26H,7-8,10H2,1H3,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1
InChIKeyGJYSLUTYHOOOSE-SCFUHWHPSA-N
XLogP0.40
TPSA218.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.38
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130424049) is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is COc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is GJYSLUTYHOOOSE-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H25N5O10P2/c1-32-19-22-16(20-7-11-5-3-2-4-6-11)13-17(23-19)24(9-21-13)18-15(26)14(25)12(34-18)8-33-36(30,31)10-35(27,28)29/h2-6,9,12,14-15,18,25-26H,7-8,10H2,1H3,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 545.38 g/mol, XLogP of 0.40, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).