9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine

C13H16Cl2N5O4PS — CID 118125715

IUPAC9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
SMILESCC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(Cl)(Cl)[C@@H]2O1
InChIInChI=1S/C13H16Cl2N5O4PS/c1-6(2)23-25(26)21-3-7-9(24-25)13(14,15)12(22-7)20-5-19-8-10(16)17-4-18-11(8)20/h4-7,9,12H,3H2,1-2H3,(H2,16,17,18)/t7-,9-,12-,25+/m1/s1
InChIKeySVZJEHSQOWLAQZ-UBBBUTIGSA-N
MW440.25 g/mol
LogP2.54
Rot. Bonds3

About 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine

9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine (PubChem CID 118125715) has the molecular formula C13H16Cl2N5O4PS and a molecular weight of 440.25 g/mol. Its IUPAC name is 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
PubChem CID118125715
Molecular FormulaC13H16Cl2N5O4PS
Molecular Weight440.25 g/mol
Exact Mass439.00
IUPAC Name9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
SMILESCC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(Cl)(Cl)[C@@H]2O1
InChIInChI=1S/C13H16Cl2N5O4PS/c1-6(2)23-25(26)21-3-7-9(24-25)13(14,15)12(22-7)20-5-19-8-10(16)17-4-18-11(8)20/h4-7,9,12H,3H2,1-2H3,(H2,16,17,18)/t7-,9-,12-,25+/m1/s1
InChIKeySVZJEHSQOWLAQZ-UBBBUTIGSA-N
XLogP2.54
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine 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

9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118125730
(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 57411543
1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 118125903
1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;9-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
CID 160821528
propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 146671251
9-[(2R,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purine-2,6-diamine;9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purine-2,6-diamine;propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 160501813
9-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118126180
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 102336501
propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate
CID 146671215
9-(2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
CID 171320783
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110783
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110784

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine?
The IUPAC name of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine (CID 118125715) is 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine.
What is the SMILES notation for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine?
The canonical SMILES for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine is CC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(Cl)(Cl)[C@@H]2O1.
What is the InChIKey of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine?
The InChIKey is SVZJEHSQOWLAQZ-UBBBUTIGSA-N. The full InChI is InChI=1S/C13H16Cl2N5O4PS/c1-6(2)23-25(26)21-3-7-9(24-25)13(14,15)12(22-7)20-5-19-8-10(16)17-4-18-11(8)20/h4-7,9,12H,3H2,1-2H3,(H2,16,17,18)/t7-,9-,12-,25+/m1/s1.
What are the key properties of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine?
9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine has a molecular weight of 440.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine is sourced from PubChem (CID 118125715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).