(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H22IN5O5 — CID 73346859

IUPAC(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](Cc1ccc(O)c(I)c1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22IN5O5/c1-9(4-10-2-3-12(27)11(20)5-10)24-17-14-18(22-7-21-17)25(8-23-14)19-16(29)15(28)13(6-26)30-19/h2-3,5,7-9,13,15-16,19,26-29H,4,6H2,1H3,(H,21,22,24)/t9-,13-,15-,16-,19-/m1/s1
InChIKeyUYWJRWJYHIMDES-DQXDPGMCSA-N
MW527.32 g/mol
LogP0.79
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 73346859) has the molecular formula C19H22IN5O5 and a molecular weight of 527.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID73346859
Molecular FormulaC19H22IN5O5
Molecular Weight527.32 g/mol
Exact Mass527.07
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](Cc1ccc(O)c(I)c1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22IN5O5/c1-9(4-10-2-3-12(27)11(20)5-10)24-17-14-18(22-7-21-17)25(8-23-14)19-16(29)15(28)13(6-26)30-19/h2-3,5,7-9,13,15-16,19,26-29H,4,6H2,1H3,(H,21,22,24)/t9-,13-,15-,16-,19-/m1/s1
InChIKeyUYWJRWJYHIMDES-DQXDPGMCSA-N
XLogP0.79
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.32
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 73346859) is (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C[C@H](Cc1ccc(O)c(I)c1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UYWJRWJYHIMDES-DQXDPGMCSA-N. The full InChI is InChI=1S/C19H22IN5O5/c1-9(4-10-2-3-12(27)11(20)5-10)24-17-14-18(22-7-21-17)25(8-23-14)19-16(29)15(28)13(6-26)30-19/h2-3,5,7-9,13,15-16,19,26-29H,4,6H2,1H3,(H,21,22,24)/t9-,13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 527.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 73346859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).