[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium

C19H28ClN5O4P+ — CID 131967818

IUPAC[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C[C@@]1(CC)[C@H](C)[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H28ClN5O4P/c1-6-19(8-30(26)27-7-2)10(3)12(13-14(19)29-18(4,5)28-13)25-9-22-11-15(21)23-17(20)24-16(11)25/h9-10,12-14H,6-8H2,1-5H3,(H2,21,23,24)/q+1/t10-,12-,13+,14+,19+/m1/s1
InChIKeyQHAFSBVNWYJYPT-SETQXRGISA-N
MW456.89 g/mol
LogP3.95
Rot. Bonds6

About [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium

[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium (PubChem CID 131967818) has the molecular formula C19H28ClN5O4P+ and a molecular weight of 456.89 g/mol. Its IUPAC name is [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium
PubChem CID131967818
Molecular FormulaC19H28ClN5O4P+
Molecular Weight456.89 g/mol
Exact Mass456.16
IUPAC Name[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C[C@@]1(CC)[C@H](C)[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H28ClN5O4P/c1-6-19(8-30(26)27-7-2)10(3)12(13-14(19)29-18(4,5)28-13)25-9-22-11-15(21)23-17(20)24-16(11)25/h9-10,12-14H,6-8H2,1-5H3,(H2,21,23,24)/q+1/t10-,12-,13+,14+,19+/m1/s1
InChIKeyQHAFSBVNWYJYPT-SETQXRGISA-N
XLogP3.95
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium with MolForge

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Related Compounds

[(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
(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
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
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
(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
(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-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
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
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
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 121403225
[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium?
The IUPAC name of [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium (CID 131967818) is [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium.
What is the SMILES notation for [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium?
The canonical SMILES for [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium is CCO[P+](=O)C[C@@]1(CC)[C@H](C)[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium?
The InChIKey is QHAFSBVNWYJYPT-SETQXRGISA-N. The full InChI is InChI=1S/C19H28ClN5O4P/c1-6-19(8-30(26)27-7-2)10(3)12(13-14(19)29-18(4,5)28-13)25-9-22-11-15(21)23-17(20)24-16(11)25/h9-10,12-14H,6-8H2,1-5H3,(H2,21,23,24)/q+1/t10-,12-,13+,14+,19+/m1/s1.
What are the key properties of [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium?
[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium has a molecular weight of 456.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium is sourced from PubChem (CID 131967818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).