2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid

C20H22N6O7S — CID 147637152

IUPAC2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C20H22N6O7S/c27-11-3-1-10(2-4-11)5-21-17-14-18(24-8-23-17)26(9-25-14)19-16(31)15(30)12(33-19)7-34-20(32)22-6-13(28)29/h1-4,8-9,12,15-16,19,27,30-31H,5-7H2,(H,22,32)(H,28,29)(H,21,23,24)/t12-,15+,16?,19-/m1/s1
InChIKeyGGWMWXWCUNTSSO-LUKJSWQWSA-N
MW490.50 g/mol
LogP0.29
Rot. Bonds8

About 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid

2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid (PubChem CID 147637152) has the molecular formula C20H22N6O7S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
PubChem CID147637152
Molecular FormulaC20H22N6O7S
Molecular Weight490.50 g/mol
Exact Mass490.13
IUPAC Name2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C20H22N6O7S/c27-11-3-1-10(2-4-11)5-21-17-14-18(24-8-23-17)26(9-25-14)19-16(31)15(30)12(33-19)7-34-20(32)22-6-13(28)29/h1-4,8-9,12,15-16,19,27,30-31H,5-7H2,(H,22,32)(H,28,29)(H,21,23,24)/t12-,15+,16?,19-/m1/s1
InChIKeyGGWMWXWCUNTSSO-LUKJSWQWSA-N
XLogP0.29
TPSA191.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.50
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
CID 174011819
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
CID 142407538
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid?
The IUPAC name of 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid (CID 147637152) is 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid?
The canonical SMILES for 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid is O=C(O)CNC(=O)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)C(O)[C@H]1O.
What is the InChIKey of 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid?
The InChIKey is GGWMWXWCUNTSSO-LUKJSWQWSA-N. The full InChI is InChI=1S/C20H22N6O7S/c27-11-3-1-10(2-4-11)5-21-17-14-18(24-8-23-17)26(9-25-14)19-16(31)15(30)12(33-19)7-34-20(32)22-6-13(28)29/h1-4,8-9,12,15-16,19,27,30-31H,5-7H2,(H,22,32)(H,28,29)(H,21,23,24)/t12-,15+,16?,19-/m1/s1.
What are the key properties of 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid?
2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid has a molecular weight of 490.50 g/mol, XLogP of 0.29, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid is sourced from PubChem (CID 147637152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).