methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate

C27H29N5O6 — CID 18348416

IUPACmethyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)OC)nc32)C(O)C1O
InChIInChI=1S/C27H29N5O6/c1-36-14-19-21(33)22(34)26(38-19)32-15-29-20-23(30-24(27(35)37-2)31-25(20)32)28-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-19,21-22,26,33-34H,13-14H2,1-2H3,(H,28,30,31)
InChIKeyPBSCNFRTXCVOLP-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.12
Rot. Bonds9

About methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate

methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate (PubChem CID 18348416) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
PubChem CID18348416
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Namemethyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)OC)nc32)C(O)C1O
InChIInChI=1S/C27H29N5O6/c1-36-14-19-21(33)22(34)26(38-19)32-15-29-20-23(30-24(27(35)37-2)31-25(20)32)28-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-19,21-22,26,33-34H,13-14H2,1-2H3,(H,28,30,31)
InChIKeyPBSCNFRTXCVOLP-UHFFFAOYSA-N
XLogP2.12
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate with MolForge

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Related Compounds

(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 66630908
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The IUPAC name of methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate (CID 18348416) is methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate.
What is the SMILES notation for methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The canonical SMILES for methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate is COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)OC)nc32)C(O)C1O.
What is the InChIKey of methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The InChIKey is PBSCNFRTXCVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-36-14-19-21(33)22(34)26(38-19)32-15-29-20-23(30-24(27(35)37-2)31-25(20)32)28-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-19,21-22,26,33-34H,13-14H2,1-2H3,(H,28,30,31).
What are the key properties of methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate is sourced from PubChem (CID 18348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).