2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane

C27H31F4N6O5P — CID 144900854

IUPAC2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane
SMILESCOC(C)C.Nc1ncnc2c1ncn2C1OC(COP(NCC=O)Oc2ccc3ccccc3c2)(C(F)F)CC1(F)F
InChIInChI=1S/C23H21F4N6O4P.C4H10O/c24-20(25)22(10-23(26,27)21(36-22)33-13-31-17-18(28)29-12-30-19(17)33)11-35-38(32-7-8-34)37-16-6-5-14-3-1-2-4-15(14)9-16;1-4(2)5-3/h1-6,8-9,12-13,20-21,32H,7,10-11H2,(H2,28,29,30);4H,1-3H3
InChIKeyNJDNZOHDBYOUCX-UHFFFAOYSA-N
MW626.55 g/mol
LogP5.27
Rot. Bonds11

About 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane

2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane (PubChem CID 144900854) has the molecular formula C27H31F4N6O5P and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane.

Molecular Properties

Compound Name2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane
PubChem CID144900854
Molecular FormulaC27H31F4N6O5P
Molecular Weight626.55 g/mol
Exact Mass626.20
IUPAC Name2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane
SMILESCOC(C)C.Nc1ncnc2c1ncn2C1OC(COP(NCC=O)Oc2ccc3ccccc3c2)(C(F)F)CC1(F)F
InChIInChI=1S/C23H21F4N6O4P.C4H10O/c24-20(25)22(10-23(26,27)21(36-22)33-13-31-17-18(28)29-12-30-19(17)33)11-35-38(32-7-8-34)37-16-6-5-14-3-1-2-4-15(14)9-16;1-4(2)5-3/h1-6,8-9,12-13,20-21,32H,7,10-11H2,(H2,28,29,30);4H,1-3H3
InChIKeyNJDNZOHDBYOUCX-UHFFFAOYSA-N
XLogP5.27
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane with MolForge

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Related Compounds

[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methanol
CID 144900246
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 118300008
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 144900339
N-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-carboxamide
CID 15216936
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine
CID 144900497
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 118299816
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
CID 118294294
methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327919
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294176
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
CID 145288437
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane?
The IUPAC name of 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane (CID 144900854) is 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane.
What is the SMILES notation for 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane?
The canonical SMILES for 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane is COC(C)C.Nc1ncnc2c1ncn2C1OC(COP(NCC=O)Oc2ccc3ccccc3c2)(C(F)F)CC1(F)F.
What is the InChIKey of 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane?
The InChIKey is NJDNZOHDBYOUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N6O4P.C4H10O/c24-20(25)22(10-23(26,27)21(36-22)33-13-31-17-18(28)29-12-30-19(17)33)11-35-38(32-7-8-34)37-16-6-5-14-3-1-2-4-15(14)9-16;1-4(2)5-3/h1-6,8-9,12-13,20-21,32H,7,10-11H2,(H2,28,29,30);4H,1-3H3.
What are the key properties of 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane?
2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane has a molecular weight of 626.55 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane is sourced from PubChem (CID 144900854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).