1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C11H12IN5O3 — CID 151442557

IUPAC1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1c(I)nn2C1(O)CC=C(CO)C1O
InChIInChI=1S/C11H12IN5O3/c12-8-6-9(13)14-4-15-10(6)17(16-8)11(20)2-1-5(3-18)7(11)19/h1,4,7,18-20H,2-3H2,(H2,13,14,15)
InChIKeyPEUZSUKCBWEZAH-UHFFFAOYSA-N
MW389.15 g/mol
LogP-0.66
Rot. Bonds2

About 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 151442557) has the molecular formula C11H12IN5O3 and a molecular weight of 389.15 g/mol. Its IUPAC name is 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID151442557
Molecular FormulaC11H12IN5O3
Molecular Weight389.15 g/mol
Exact Mass389.00
IUPAC Name1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1c(I)nn2C1(O)CC=C(CO)C1O
InChIInChI=1S/C11H12IN5O3/c12-8-6-9(13)14-4-15-10(6)17(16-8)11(20)2-1-5(3-18)7(11)19/h1,4,7,18-20H,2-3H2,(H2,13,14,15)
InChIKeyPEUZSUKCBWEZAH-UHFFFAOYSA-N
XLogP-0.66
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 57110025
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 162718026
(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,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 68903185
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 72701804
(1S,4S)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 506144

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 151442557) is 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1ncnc2c1c(I)nn2C1(O)CC=C(CO)C1O.
What is the InChIKey of 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is PEUZSUKCBWEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O3/c12-8-6-9(13)14-4-15-10(6)17(16-8)11(20)2-1-5(3-18)7(11)19/h1,4,7,18-20H,2-3H2,(H2,13,14,15).
What are the key properties of 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 389.15 g/mol, XLogP of -0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 151442557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).