(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol

C10H12IN5O5 — CID 68903185

IUPAC(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12IN5O5/c11-7-4-8(12)13-2-14-9(4)16(15-7)21-10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10-/m1/s1
InChIKeyCGIFAJPEPZYIRM-BHBWVORQSA-N
MW409.14 g/mol
LogP-2.12
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68903185) has the molecular formula C10H12IN5O5 and a molecular weight of 409.14 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68903185
Molecular FormulaC10H12IN5O5
Molecular Weight409.14 g/mol
Exact Mass408.99
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12IN5O5/c11-7-4-8(12)13-2-14-9(4)16(15-7)21-10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10-/m1/s1
InChIKeyCGIFAJPEPZYIRM-BHBWVORQSA-N
XLogP-2.12
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10020183
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500462
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol (CID 68903185) is (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c(I)nn2O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CGIFAJPEPZYIRM-BHBWVORQSA-N. The full InChI is InChI=1S/C10H12IN5O5/c11-7-4-8(12)13-2-14-9(4)16(15-7)21-10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 409.14 g/mol, XLogP of -2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68903185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).