[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid

C17H25N4O7P — CID 10717404

IUPAC[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CO[C@H]1C[C@@H](n2cnc3c(OC)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25N4O7P/c1-5-26-29(22,23)9-25-11-6-10(13-14(11)28-17(2,3)27-13)21-8-20-12-15(21)18-7-19-16(12)24-4/h7-8,10-11,13-14H,5-6,9H2,1-4H3,(H,22,23)/t10-,11+,13+,14-/m1/s1
InChIKeyUWEPMCKXTBQGGZ-UVLXDEKHSA-N
MW428.38 g/mol
LogP1.86
Rot. Bonds7

About [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid

[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid (PubChem CID 10717404) has the molecular formula C17H25N4O7P and a molecular weight of 428.38 g/mol. Its IUPAC name is [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid
PubChem CID10717404
Molecular FormulaC17H25N4O7P
Molecular Weight428.38 g/mol
Exact Mass428.15
IUPAC Name[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CO[C@H]1C[C@@H](n2cnc3c(OC)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25N4O7P/c1-5-26-29(22,23)9-25-11-6-10(13-14(11)28-17(2,3)27-13)21-8-20-12-15(21)18-7-19-16(12)24-4/h7-8,10-11,13-14H,5-6,9H2,1-4H3,(H,22,23)/t10-,11+,13+,14-/m1/s1
InChIKeyUWEPMCKXTBQGGZ-UVLXDEKHSA-N
XLogP1.86
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid with MolForge

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Related Compounds

(3aR,4S,6R,6aS)-6-(6-ethoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10615648
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
9-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxypurine
CID 102427604
9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
CID 102427607
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-(iodomethyl)purine
CID 89391028
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
CID 10835091
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 170394659

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid?
The IUPAC name of [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid (CID 10717404) is [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid?
The canonical SMILES for [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid is CCOP(=O)(O)CO[C@H]1C[C@@H](n2cnc3c(OC)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid?
The InChIKey is UWEPMCKXTBQGGZ-UVLXDEKHSA-N. The full InChI is InChI=1S/C17H25N4O7P/c1-5-26-29(22,23)9-25-11-6-10(13-14(11)28-17(2,3)27-13)21-8-20-12-15(21)18-7-19-16(12)24-4/h7-8,10-11,13-14H,5-6,9H2,1-4H3,(H,22,23)/t10-,11+,13+,14-/m1/s1.
What are the key properties of [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid?
[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid has a molecular weight of 428.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 10717404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).