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

C20H21N7O7 — CID 142407538

IUPAC2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)O1
InChIInChI=1S/C20H21N7O7/c28-11-3-1-10(2-4-11)5-21-17-14-18(25-8-24-17)27(9-26-14)19-16(32)15(31)12(34-19)6-22-20(33)23-7-13(29)30/h1-4,8-9,16,19,28,31-32H,5-7H2,(H,29,30)(H,21,24,25)(H2,22,23,33)/t16?,19-/m1/s1
InChIKeyQXAVVNWGVLCTOU-LRTDYKAYSA-N
MW471.43 g/mol
LogP0.19
Rot. Bonds8

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

2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid (PubChem CID 142407538) has the molecular formula C20H21N7O7 and a molecular weight of 471.43 g/mol. Its IUPAC name is 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
PubChem CID142407538
Molecular FormulaC20H21N7O7
Molecular Weight471.43 g/mol
Exact Mass471.15
IUPAC Name2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)O1
InChIInChI=1S/C20H21N7O7/c28-11-3-1-10(2-4-11)5-21-17-14-18(25-8-24-17)27(9-26-14)19-16(32)15(31)12(34-19)6-22-20(33)23-7-13(29)30/h1-4,8-9,16,19,28,31-32H,5-7H2,(H,29,30)(H,21,24,25)(H2,22,23,33)/t16?,19-/m1/s1
InChIKeyQXAVVNWGVLCTOU-LRTDYKAYSA-N
XLogP0.19
TPSA203.98 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.43
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[(2S,3R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
CID 147637152
2-[[(5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methylsulfanylcarbonylamino]acetic acid
CID 174011819
(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 154012831
(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
(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
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid (CID 142407538) is 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid is O=C(O)CNC(=O)NCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)O1.
What is the InChIKey of 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid?
The InChIKey is QXAVVNWGVLCTOU-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H21N7O7/c28-11-3-1-10(2-4-11)5-21-17-14-18(25-8-24-17)27(9-26-14)19-16(32)15(31)12(34-19)6-22-20(33)23-7-13(29)30/h1-4,8-9,16,19,28,31-32H,5-7H2,(H,29,30)(H,21,24,25)(H2,22,23,33)/t16?,19-/m1/s1.
What are the key properties of 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid?
2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid has a molecular weight of 471.43 g/mol, XLogP of 0.19, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid is sourced from PubChem (CID 142407538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).