(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde

C15H14Cl2N4O3 — CID 140665600

IUPAC(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C=O)[C@H]2O1
InChIInChI=1S/C15H14Cl2N4O3/c1-14(2)23-9-8(6-3-15(6,4-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21/h4-6,8-10H,3H2,1-2H3/t6-,8-,9+,10+,15?/m1/s1
InChIKeyHFBBQXMQVXBDQG-OCUZVOBXSA-N
MW369.21 g/mol
LogP2.41
Rot. Bonds2

About (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde

(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde (PubChem CID 140665600) has the molecular formula C15H14Cl2N4O3 and a molecular weight of 369.21 g/mol. Its IUPAC name is (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
PubChem CID140665600
Molecular FormulaC15H14Cl2N4O3
Molecular Weight369.21 g/mol
Exact Mass368.04
IUPAC Name(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C=O)[C@H]2O1
InChIInChI=1S/C15H14Cl2N4O3/c1-14(2)23-9-8(6-3-15(6,4-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21/h4-6,8-10H,3H2,1-2H3/t6-,8-,9+,10+,15?/m1/s1
InChIKeyHFBBQXMQVXBDQG-OCUZVOBXSA-N
XLogP2.41
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde with MolForge

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Related Compounds

(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
CID 45379362
9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
CID 87510622
[(1R,2R,4S,5R,6S)-5-(6-amino-2-chloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]-dideuteriomethanol
CID 71563129
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
CID 44596478
4-chloro-7-[(1R,2R,4S,5R,6S)-2-[(E)-2-iodoprop-1-enyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidine
CID 138687995
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
2-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-(2-fluoroethyl)purin-6-amine
CID 162735379
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde?
The IUPAC name of (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde (CID 140665600) is (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde.
What is the SMILES notation for (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde?
The canonical SMILES for (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde is CC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C=O)[C@H]2O1.
What is the InChIKey of (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde?
The InChIKey is HFBBQXMQVXBDQG-OCUZVOBXSA-N. The full InChI is InChI=1S/C15H14Cl2N4O3/c1-14(2)23-9-8(6-3-15(6,4-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21/h4-6,8-10H,3H2,1-2H3/t6-,8-,9+,10+,15?/m1/s1.
What are the key properties of (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde?
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde has a molecular weight of 369.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde is sourced from PubChem (CID 140665600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).