2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide

C19H22IN7O5 — CID 142668279

IUPAC2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)[C@H]1O[C@@](Cc2ccc(N)c(I)c2)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22IN7O5/c1-23-18(31)13(29)14-12(28)15(30)19(32-14,5-8-2-3-10(21)9(20)4-8)27-7-26-11-16(22)24-6-25-17(11)27/h2-4,6-7,12-15,28-30H,5,21H2,1H3,(H,23,31)(H2,22,24,25)/t12-,13?,14+,15-,19-/m1/s1
InChIKeyMJHYIKDJLAZMCF-NBLWIYHLSA-N
MW555.33 g/mol
LogP-1.28
Rot. Bonds5

About 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide

2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide (PubChem CID 142668279) has the molecular formula C19H22IN7O5 and a molecular weight of 555.33 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide
PubChem CID142668279
Molecular FormulaC19H22IN7O5
Molecular Weight555.33 g/mol
Exact Mass555.07
IUPAC Name2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide
SMILESCNC(=O)C(O)[C@H]1O[C@@](Cc2ccc(N)c(I)c2)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22IN7O5/c1-23-18(31)13(29)14-12(28)15(30)19(32-14,5-8-2-3-10(21)9(20)4-8)27-7-26-11-16(22)24-6-25-17(11)27/h2-4,6-7,12-15,28-30H,5,21H2,1H3,(H,23,31)(H2,22,24,25)/t12-,13?,14+,15-,19-/m1/s1
InChIKeyMJHYIKDJLAZMCF-NBLWIYHLSA-N
XLogP-1.28
TPSA194.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.33
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
CID 151466830
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
[4-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyphenyl] octanoate
CID 89048763
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(2,2-diphenylethyl)-5-methyloxolane-3,4-diol
CID 70401201
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 145099504
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid
CID 67826825

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide (CID 142668279) is 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide is CNC(=O)C(O)[C@H]1O[C@@](Cc2ccc(N)c(I)c2)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide?
The InChIKey is MJHYIKDJLAZMCF-NBLWIYHLSA-N. The full InChI is InChI=1S/C19H22IN7O5/c1-23-18(31)13(29)14-12(28)15(30)19(32-14,5-8-2-3-10(21)9(20)4-8)27-7-26-11-16(22)24-6-25-17(11)27/h2-4,6-7,12-15,28-30H,5,21H2,1H3,(H,23,31)(H2,22,24,25)/t12-,13?,14+,15-,19-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide?
2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide has a molecular weight of 555.33 g/mol, XLogP of -1.28, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[(4-amino-3-iodophenyl)methyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 142668279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).