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

C49H59N6O8PS2 — CID 174214354

IUPACN-[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
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3[C@@H](OCCOC)[C@H](n4cnc5c(N=C6CCCN6C)ncnc54)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2C1
InChIInChI=1S/C49H59N6O8PS2/c1-32(2)33-23-24-48(3)40(28-33)62-64(65,66-48)63-43-39(29-60-49(34-12-9-8-10-13-34,35-15-19-37(57-6)20-16-35)36-17-21-38(58-7)22-18-36)61-47(44(43)59-27-26-56-5)55-31-52-42-45(50-30-51-46(42)55)53-41-14-11-25-54(41)4/h8-10,12-13,15-22,30-31,33,39-40,43-44,47H,1,11,14,23-29H2,2-7H3/t33-,39-,40+,43-,44-,47-,48+,64+/m1/s1
InChIKeyVTEWCYSCMODYOP-PZOSSWFYSA-N
MW955.15 g/mol
LogP9.41
Rot. Bonds17

About 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

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 (PubChem CID 174214354) has the molecular formula C49H59N6O8PS2 and a molecular weight of 955.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID174214354
Molecular FormulaC49H59N6O8PS2
Molecular Weight955.15 g/mol
Exact Mass954.36
IUPAC NameN-[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
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3[C@@H](OCCOC)[C@H](n4cnc5c(N=C6CCCN6C)ncnc54)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2C1
InChIInChI=1S/C49H59N6O8PS2/c1-32(2)33-23-24-48(3)40(28-33)62-64(65,66-48)63-43-39(29-60-49(34-12-9-8-10-13-34,35-15-19-37(57-6)20-16-35)36-17-21-38(58-7)22-18-36)61-47(44(43)59-27-26-56-5)55-31-52-42-45(50-30-51-46(42)55)53-41-14-11-25-54(41)4/h8-10,12-13,15-22,30-31,33,39-40,43-44,47H,1,11,14,23-29H2,2-7H3/t33-,39-,40+,43-,44-,47-,48+,64+/m1/s1
InChIKeyVTEWCYSCMODYOP-PZOSSWFYSA-N
XLogP9.41
TPSA133.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.15
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 166105453
N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 164843105
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
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine
CID 146192871
3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994804
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 134543758
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetic acid
CID 15450784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3[C@@H](OCCOC)[C@H](n4cnc5c(N=C6CCCN6C)ncnc54)O[C@@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is VTEWCYSCMODYOP-PZOSSWFYSA-N. The full InChI is InChI=1S/C49H59N6O8PS2/c1-32(2)33-23-24-48(3)40(28-33)62-64(65,66-48)63-43-39(29-60-49(34-12-9-8-10-13-34,35-15-19-37(57-6)20-16-35)36-17-21-38(58-7)22-18-36)61-47(44(43)59-27-26-56-5)55-31-52-42-45(50-30-51-46(42)55)53-41-14-11-25-54(41)4/h8-10,12-13,15-22,30-31,33,39-40,43-44,47H,1,11,14,23-29H2,2-7H3/t33-,39-,40+,43-,44-,47-,48+,64+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 955.15 g/mol, XLogP of 9.41, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174214354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).