6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one

C38H48IN13O6 — CID 170741756

IUPAC6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one
SMILESCOc1cc(CN2CCNC(CCOc3nc(N)c4[nH]c(=O)n(Cc5ccc(CNCC(C)(C)O)cc5OC)c4n3)C2)ccc1Cn1c(=O)[nH]c2c(N)nc(I)nc21
InChIInChI=1S/C38H48IN13O6/c1-38(2,55)20-42-15-21-5-7-23(26(13-21)56-3)18-52-33-29(45-37(52)54)31(41)47-35(49-33)58-12-9-25-19-50(11-10-43-25)16-22-6-8-24(27(14-22)57-4)17-51-32-28(44-36(51)53)30(40)46-34(39)48-32/h5-8,13-14,25,42-43,55H,9-12,15-20H2,1-4H3,(H,44,53)(H,45,54)(H2,40,46,48)(H2,41,47,49)
InChIKeyYFXVXADGXSZAQX-UHFFFAOYSA-N
MW909.79 g/mol
LogP1.54
Rot. Bonds16

About 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one

6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one (PubChem CID 170741756) has the molecular formula C38H48IN13O6 and a molecular weight of 909.79 g/mol. Its IUPAC name is 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one
PubChem CID170741756
Molecular FormulaC38H48IN13O6
Molecular Weight909.79 g/mol
Exact Mass909.29
IUPAC Name6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one
SMILESCOc1cc(CN2CCNC(CCOc3nc(N)c4[nH]c(=O)n(Cc5ccc(CNCC(C)(C)O)cc5OC)c4n3)C2)ccc1Cn1c(=O)[nH]c2c(N)nc(I)nc21
InChIInChI=1S/C38H48IN13O6/c1-38(2,55)20-42-15-21-5-7-23(26(13-21)56-3)18-52-33-29(45-37(52)54)31(41)47-35(49-33)58-12-9-25-19-50(11-10-43-25)16-22-6-8-24(27(14-22)57-4)17-51-32-28(44-36(51)53)30(40)46-34(39)48-32/h5-8,13-14,25,42-43,55H,9-12,15-20H2,1-4H3,(H,44,53)(H,45,54)(H2,40,46,48)(H2,41,47,49)
InChIKeyYFXVXADGXSZAQX-UHFFFAOYSA-N
XLogP1.54
TPSA254.40 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.79
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741740
6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one
CID 126746255
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
CID 170741809
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
(2S)-2-amino-3-[4-[(Z)-N-[6-[9-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 178057726

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one (CID 170741756) is 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one is COc1cc(CN2CCNC(CCOc3nc(N)c4[nH]c(=O)n(Cc5ccc(CNCC(C)(C)O)cc5OC)c4n3)C2)ccc1Cn1c(=O)[nH]c2c(N)nc(I)nc21.
What is the InChIKey of 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one?
The InChIKey is YFXVXADGXSZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48IN13O6/c1-38(2,55)20-42-15-21-5-7-23(26(13-21)56-3)18-52-33-29(45-37(52)54)31(41)47-35(49-33)58-12-9-25-19-50(11-10-43-25)16-22-6-8-24(27(14-22)57-4)17-51-32-28(44-36(51)53)30(40)46-34(39)48-32/h5-8,13-14,25,42-43,55H,9-12,15-20H2,1-4H3,(H,44,53)(H,45,54)(H2,40,46,48)(H2,41,47,49).
What are the key properties of 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one?
6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one has a molecular weight of 909.79 g/mol, XLogP of 1.54, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170741756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).