N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide

C22H24F2N6O4S — CID 130383249

IUPACN-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide
SMILESNc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC2c3ccccc3C(O)C2(F)F)O1
InChIInChI=1S/C22H24F2N6O4S/c23-22(24)15(13-3-1-2-4-14(13)19(22)32)6-7-16(31)29-35-33-9-12-5-8-17(34-12)30-11-28-18-20(25)26-10-27-21(18)30/h1-4,10-12,15,17,19,32H,5-9H2,(H,29,31)(H2,25,26,27)
InChIKeyMLWOEIPEIZDYMZ-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.03
Rot. Bonds8

About N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide (PubChem CID 130383249) has the molecular formula C22H24F2N6O4S and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide.

Molecular Properties

Compound NameN-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide
PubChem CID130383249
Molecular FormulaC22H24F2N6O4S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC NameN-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide
SMILESNc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC2c3ccccc3C(O)C2(F)F)O1
InChIInChI=1S/C22H24F2N6O4S/c23-22(24)15(13-3-1-2-4-14(13)19(22)32)6-7-16(31)29-35-33-9-12-5-8-17(34-12)30-11-28-18-20(25)26-10-27-21(18)30/h1-4,10-12,15,17,19,32H,5-9H2,(H,29,31)(H2,25,26,27)
InChIKeyMLWOEIPEIZDYMZ-UHFFFAOYSA-N
XLogP3.03
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
CID 145288437
[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
CID 145288525
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfamoyl]-4-oxobutanamide;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-4-oxobutanoyl]sulfamate
CID 145288450
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
CID 144900469
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 138613665
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
CID 145288453
2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide?
The IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide (CID 130383249) is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide.
What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide?
The canonical SMILES for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide is Nc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC2c3ccccc3C(O)C2(F)F)O1.
What is the InChIKey of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide?
The InChIKey is MLWOEIPEIZDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O4S/c23-22(24)15(13-3-1-2-4-14(13)19(22)32)6-7-16(31)29-35-33-9-12-5-8-17(34-12)30-11-28-18-20(25)26-10-27-21(18)30/h1-4,10-12,15,17,19,32H,5-9H2,(H,29,31)(H2,25,26,27).
What are the key properties of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide?
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide has a molecular weight of 506.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide is sourced from PubChem (CID 130383249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).