9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one

C26H41N4O6PS2Si — CID 153444211

IUPAC9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@@](=S)(O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]2C1
InChIInChI=1S/C26H41N4O6PS2Si/c1-15(2)16-9-10-26(6)18(11-16)35-37(38,39-26)36-21-17(12-33-40(7,8)25(3,4)5)34-24(20(21)31)30-14-29-19-22(30)27-13-28-23(19)32/h13-14,16-18,20-21,24,31H,1,9-12H2,2-8H3,(H,27,28,32)/t16-,17-,18+,20-,21-,24-,26+,37-/m1/s1
InChIKeyWYCWXHSOUWXUNW-ITXINAGCSA-N
MW628.83 g/mol
LogP5.28
Rot. Bonds7

About 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 153444211) has the molecular formula C26H41N4O6PS2Si and a molecular weight of 628.83 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID153444211
Molecular FormulaC26H41N4O6PS2Si
Molecular Weight628.83 g/mol
Exact Mass628.20
IUPAC Name9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@@](=S)(O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]2C1
InChIInChI=1S/C26H41N4O6PS2Si/c1-15(2)16-9-10-26(6)18(11-16)35-37(38,39-26)36-21-17(12-33-40(7,8)25(3,4)5)34-24(20(21)31)30-14-29-19-22(30)27-13-28-23(19)32/h13-14,16-18,20-21,24,31H,1,9-12H2,2-8H3,(H,27,28,32)/t16-,17-,18+,20-,21-,24-,26+,37-/m1/s1
InChIKeyWYCWXHSOUWXUNW-ITXINAGCSA-N
XLogP5.28
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine
CID 153444306
1-[(2R,4S,5R)-4-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153444261
1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174110405
9-[(2R,4S,5R)-4-[[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 157049557
1-[(2R,3R,4S,5S)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione;sulfane
CID 158467695
9-[(2R,3R,4S,5S)-3-hydroxy-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 162202845
N-[9-[(2R,4S,5R)-4-[[(2S,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;sulfane
CID 159459518
N-[9-[(2R,3R,4R,5R)-4-[[(2R,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]-1-methylpyrrolidin-2-imine
CID 174214354
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
CID 135424068
2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 152712704

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 153444211) is 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one is C=C(C)[C@@H]1CC[C@]2(C)S[P@@](=S)(O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]2C1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is WYCWXHSOUWXUNW-ITXINAGCSA-N. The full InChI is InChI=1S/C26H41N4O6PS2Si/c1-15(2)16-9-10-26(6)18(11-16)35-37(38,39-26)36-21-17(12-33-40(7,8)25(3,4)5)34-24(20(21)31)30-14-29-19-22(30)27-13-28-23(19)32/h13-14,16-18,20-21,24,31H,1,9-12H2,2-8H3,(H,27,28,32)/t16-,17-,18+,20-,21-,24-,26+,37-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 628.83 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-4-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 153444211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).