(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol

C25H29IN8O6 — CID 158084071

IUPAC(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol
SMILESCC#Cc1nc(C)c2ncn([C@@H]3O[C@H](C)[C@H](O)C3O)c2n1.Cc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)C1O
InChIInChI=1S/C14H16N4O3.C11H13IN4O3/c1-4-5-9-16-7(2)10-13(17-9)18(6-15-10)14-12(20)11(19)8(3)21-14;1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(2)19-10/h6,8,11-12,14,19-20H,1-3H3;3,5,7-8,10,17-18H,1-2H3/t8-,11+,12?,14-;5-,7+,8?,10-/m11/s1
InChIKeyFNHNAJLTAQSPER-XSBNNCFYSA-N
MW664.46 g/mol
LogP0.52
Rot. Bonds2

About (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol

(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol (PubChem CID 158084071) has the molecular formula C25H29IN8O6 and a molecular weight of 664.46 g/mol. Its IUPAC name is (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol
PubChem CID158084071
Molecular FormulaC25H29IN8O6
Molecular Weight664.46 g/mol
Exact Mass664.13
IUPAC Name(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol
SMILESCC#Cc1nc(C)c2ncn([C@@H]3O[C@H](C)[C@H](O)C3O)c2n1.Cc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)C1O
InChIInChI=1S/C14H16N4O3.C11H13IN4O3/c1-4-5-9-16-7(2)10-13(17-9)18(6-15-10)14-12(20)11(19)8(3)21-14;1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(2)19-10/h6,8,11-12,14,19-20H,1-3H3;3,5,7-8,10,17-18H,1-2H3/t8-,11+,12?,14-;5-,7+,8?,10-/m11/s1
InChIKeyFNHNAJLTAQSPER-XSBNNCFYSA-N
XLogP0.52
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.46
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium
CID 59936255
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
CID 142449233
(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol
CID 53243534
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
2-[6-amino-2-(2,4,5-trimethylpyrazol-3-yl)purin-9-yl]-5-methyloxolane-3,4-diol
CID 20644306
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol (CID 158084071) is (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol is CC#Cc1nc(C)c2ncn([C@@H]3O[C@H](C)[C@H](O)C3O)c2n1.Cc1nc(I)nc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)C1O.
What is the InChIKey of (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is FNHNAJLTAQSPER-XSBNNCFYSA-N. The full InChI is InChI=1S/C14H16N4O3.C11H13IN4O3/c1-4-5-9-16-7(2)10-13(17-9)18(6-15-10)14-12(20)11(19)8(3)21-14;1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(2)19-10/h6,8,11-12,14,19-20H,1-3H3;3,5,7-8,10,17-18H,1-2H3/t8-,11+,12?,14-;5-,7+,8?,10-/m11/s1.
What are the key properties of (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol?
(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 664.46 g/mol, XLogP of 0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 158084071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).