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

C20H27N5O9P2 — CID 130438273

IUPAC[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H27N5O9P2/c1-2-14-23-18(21-8-12-6-4-3-5-7-12)15-19(24-14)25(10-22-15)20-17(27)16(26)13(34-20)9-33-36(31,32)11-35(28,29)30/h3-7,10,13,16-17,20,26-27H,2,8-9,11H2,1H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t13-,16-,17-,20-/m1/s1
InChIKeyOEQQDLAMOXOEFI-AEVYOOLXSA-N
MW543.41 g/mol
LogP0.96
Rot. Bonds10

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

[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130438273) has the molecular formula C20H27N5O9P2 and a molecular weight of 543.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130438273
Molecular FormulaC20H27N5O9P2
Molecular Weight543.41 g/mol
Exact Mass543.13
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H27N5O9P2/c1-2-14-23-18(21-8-12-6-4-3-5-7-12)15-19(24-14)25(10-22-15)20-17(27)16(26)13(34-20)9-33-36(31,32)11-35(28,29)30/h3-7,10,13,16-17,20,26-27H,2,8-9,11H2,1H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t13-,16-,17-,20-/m1/s1
InChIKeyOEQQDLAMOXOEFI-AEVYOOLXSA-N
XLogP0.96
TPSA209.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130438273) is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-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-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCc1nc(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-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is OEQQDLAMOXOEFI-AEVYOOLXSA-N. The full InChI is InChI=1S/C20H27N5O9P2/c1-2-14-23-18(21-8-12-6-4-3-5-7-12)15-19(24-14)25(10-22-15)20-17(27)16(26)13(34-20)9-33-36(31,32)11-35(28,29)30/h3-7,10,13,16-17,20,26-27H,2,8-9,11H2,1H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t13-,16-,17-,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 543.41 g/mol, XLogP of 0.96, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).