2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione

C20H23N6O5PS4 — CID 166881192

IUPAC2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn([C@H]3C[C@@H]4O[P@](=S)(O[C@H]5CSSC[C@@H]5OCc5ccncc5)OCC4O3)c2[nH]1
InChIInChI=1S/C20H23N6O5PS4/c21-20-24-18-17(19(33)25-20)23-10-26(18)16-5-12-13(29-16)7-28-32(34,30-12)31-15-9-36-35-8-14(15)27-6-11-1-3-22-4-2-11/h1-4,10,12-16H,5-9H2,(H3,21,24,25,33)/t12-,13?,14-,15-,16+,32-/m0/s1
InChIKeyWAPADYNQPIGNCC-SZAZJCAKSA-N
MW586.68 g/mol
LogP3.76
Rot. Bonds6

About 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione

2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione (PubChem CID 166881192) has the molecular formula C20H23N6O5PS4 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione
PubChem CID166881192
Molecular FormulaC20H23N6O5PS4
Molecular Weight586.68 g/mol
Exact Mass586.04
IUPAC Name2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn([C@H]3C[C@@H]4O[P@](=S)(O[C@H]5CSSC[C@@H]5OCc5ccncc5)OCC4O3)c2[nH]1
InChIInChI=1S/C20H23N6O5PS4/c21-20-24-18-17(19(33)25-20)23-10-26(18)16-5-12-13(29-16)7-28-32(34,30-12)31-15-9-36-35-8-14(15)27-6-11-1-3-22-4-2-11/h1-4,10,12-16H,5-9H2,(H3,21,24,25,33)/t12-,13?,14-,15-,16+,32-/m0/s1
InChIKeyWAPADYNQPIGNCC-SZAZJCAKSA-N
XLogP3.76
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione with MolForge

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Related Compounds

9-[(4aR,6R,7aS)-2-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purine-6-thione
CID 166881167
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
CID 155033887
2-amino-9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 57249314
2-amino-9-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 15228331
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
CID 155033692
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione
CID 155524807
2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961756
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione (CID 166881192) is 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn([C@H]3C[C@@H]4O[P@](=S)(O[C@H]5CSSC[C@@H]5OCc5ccncc5)OCC4O3)c2[nH]1.
What is the InChIKey of 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione?
The InChIKey is WAPADYNQPIGNCC-SZAZJCAKSA-N. The full InChI is InChI=1S/C20H23N6O5PS4/c21-20-24-18-17(19(33)25-20)23-10-26(18)16-5-12-13(29-16)7-28-32(34,30-12)31-15-9-36-35-8-14(15)27-6-11-1-3-22-4-2-11/h1-4,10,12-16H,5-9H2,(H3,21,24,25,33)/t12-,13?,14-,15-,16+,32-/m0/s1.
What are the key properties of 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione?
2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione has a molecular weight of 586.68 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,6R,7aS)-2-[(4R,5R)-5-(pyridin-4-ylmethoxy)dithian-4-yl]oxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione is sourced from PubChem (CID 166881192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).