(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid

C24H24IN5O4 — CID 146409688

IUPAC(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](n3cnc4c(NC5CC5c5ccccc5)nc(I)nc43)[C@H]3C[C@@]3(C(=O)O)[C@@H]2O1
InChIInChI=1S/C24H24IN5O4/c1-23(2)33-17-16(13-9-24(13,21(31)32)18(17)34-23)30-10-26-15-19(28-22(25)29-20(15)30)27-14-8-12(14)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3,(H,31,32)(H,27,28,29)/t12?,13-,14?,16-,17-,18-,24+/m1/s1
InChIKeyOGSUFONWLJVOMK-BDPCXIOKSA-N
MW573.39 g/mol
LogP3.56
Rot. Bonds5

About (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid

(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid (PubChem CID 146409688) has the molecular formula C24H24IN5O4 and a molecular weight of 573.39 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
PubChem CID146409688
Molecular FormulaC24H24IN5O4
Molecular Weight573.39 g/mol
Exact Mass573.09
IUPAC Name(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](n3cnc4c(NC5CC5c5ccccc5)nc(I)nc43)[C@H]3C[C@@]3(C(=O)O)[C@@H]2O1
InChIInChI=1S/C24H24IN5O4/c1-23(2)33-17-16(13-9-24(13,21(31)32)18(17)34-23)30-10-26-15-19(28-22(25)29-20(15)30)27-14-8-12(14)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3,(H,31,32)(H,27,28,29)/t12?,13-,14?,16-,17-,18-,24+/m1/s1
InChIKeyOGSUFONWLJVOMK-BDPCXIOKSA-N
XLogP3.56
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid (CID 146409688) is (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid is CC1(C)O[C@@H]2[C@H](n3cnc4c(NC5CC5c5ccccc5)nc(I)nc43)[C@H]3C[C@@]3(C(=O)O)[C@@H]2O1.
What is the InChIKey of (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid?
The InChIKey is OGSUFONWLJVOMK-BDPCXIOKSA-N. The full InChI is InChI=1S/C24H24IN5O4/c1-23(2)33-17-16(13-9-24(13,21(31)32)18(17)34-23)30-10-26-15-19(28-22(25)29-20(15)30)27-14-8-12(14)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3,(H,31,32)(H,27,28,29)/t12?,13-,14?,16-,17-,18-,24+/m1/s1.
What are the key properties of (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid?
(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid has a molecular weight of 573.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid is sourced from PubChem (CID 146409688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).