(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid

C10H10IN5O5 — CID 89169431

IUPAC(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C(=O)O)C(O)C1O
InChIInChI=1S/C10H10IN5O5/c11-10-14-6(12)2-7(15-10)16(1-13-2)8-4(18)3(17)5(21-8)9(19)20/h1,3-5,8,17-18H,(H,19,20)(H2,12,14,15)/t3?,4?,5-,8+/m0/s1
InChIKeyMYSJEXWNEICJTE-MQSNYYLBSA-N
MW407.12 g/mol
LogP-1.28
Rot. Bonds2

About (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid

(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 89169431) has the molecular formula C10H10IN5O5 and a molecular weight of 407.12 g/mol. Its IUPAC name is (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
PubChem CID89169431
Molecular FormulaC10H10IN5O5
Molecular Weight407.12 g/mol
Exact Mass406.97
IUPAC Name(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C(=O)O)C(O)C1O
InChIInChI=1S/C10H10IN5O5/c11-10-14-6(12)2-7(15-10)16(1-13-2)8-4(18)3(17)5(21-8)9(19)20/h1,3-5,8,17-18H,(H,19,20)(H2,12,14,15)/t3?,4?,5-,8+/m0/s1
InChIKeyMYSJEXWNEICJTE-MQSNYYLBSA-N
XLogP-1.28
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.12
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
CID 59760575
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
[[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218036
5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 21093383
1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178631
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(2R,3R,4S,5R)-2-[6-amino-2-(3,5-difluorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 158888918
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid (CID 89169431) is (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid is Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C(=O)O)C(O)C1O.
What is the InChIKey of (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is MYSJEXWNEICJTE-MQSNYYLBSA-N. The full InChI is InChI=1S/C10H10IN5O5/c11-10-14-6(12)2-7(15-10)16(1-13-2)8-4(18)3(17)5(21-8)9(19)20/h1,3-5,8,17-18H,(H,19,20)(H2,12,14,15)/t3?,4?,5-,8+/m0/s1.
What are the key properties of (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid?
(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 407.12 g/mol, XLogP of -1.28, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 89169431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).