[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C19H23ClN5O8PS — CID 162667677

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H23ClN5O8PS/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(8-21-13)18-15(27)14(26)12(33-18)7-35(31,32)9-34(28,29)30/h2-6,8,10,12,14-15,18,26-27H,7,9H2,1H3,(H,22,23,24)(H2,28,29,30)/t10-,12-,14-,15-,18-/m1/s1
InChIKeySOPDPVJBRHSSHX-DPHITLOKSA-N
MW547.91 g/mol
LogP0.82
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 162667677) has the molecular formula C19H23ClN5O8PS and a molecular weight of 547.91 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID162667677
Molecular FormulaC19H23ClN5O8PS
Molecular Weight547.91 g/mol
Exact Mass547.07
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H23ClN5O8PS/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(8-21-13)18-15(27)14(26)12(33-18)7-35(31,32)9-34(28,29)30/h2-6,8,10,12,14-15,18,26-27H,7,9H2,1H3,(H,22,23,24)(H2,28,29,30)/t10-,12-,14-,15-,18-/m1/s1
InChIKeySOPDPVJBRHSSHX-DPHITLOKSA-N
XLogP0.82
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 162667677) is [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is SOPDPVJBRHSSHX-DPHITLOKSA-N. The full InChI is InChI=1S/C19H23ClN5O8PS/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(8-21-13)18-15(27)14(26)12(33-18)7-35(31,32)9-34(28,29)30/h2-6,8,10,12,14-15,18,26-27H,7,9H2,1H3,(H,22,23,24)(H2,28,29,30)/t10-,12-,14-,15-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 547.91 g/mol, XLogP of 0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 162667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).