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

C17H22N6O8 — CID 20592011

IUPAC2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N6O8/c24-10(25)3-18-17(28)30-5-9-12(26)13(27)16(31-9)23-7-21-11-14(19-6-20-15(11)23)22-8-1-2-29-4-8/h6-9,12-13,16,26-27H,1-5H2,(H,18,28)(H,24,25)(H,19,20,22)/t8-,9-,12-,13-,16-/m1/s1
InChIKeyVEWPOPOFADQUST-VRRMXIQQSA-N
MW438.40 g/mol
LogP-1.54
Rot. Bonds7

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

2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid (PubChem CID 20592011) has the molecular formula C17H22N6O8 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
PubChem CID20592011
Molecular FormulaC17H22N6O8
Molecular Weight438.40 g/mol
Exact Mass438.15
IUPAC Name2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N6O8/c24-10(25)3-18-17(28)30-5-9-12(26)13(27)16(31-9)23-7-21-11-14(19-6-20-15(11)23)22-8-1-2-29-4-8/h6-9,12-13,16,26-27H,1-5H2,(H,18,28)(H,24,25)(H,19,20,22)/t8-,9-,12-,13-,16-/m1/s1
InChIKeyVEWPOPOFADQUST-VRRMXIQQSA-N
XLogP-1.54
TPSA190.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 10162723
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
CID 10141539
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid (CID 20592011) is 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid is O=C(O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The InChIKey is VEWPOPOFADQUST-VRRMXIQQSA-N. The full InChI is InChI=1S/C17H22N6O8/c24-10(25)3-18-17(28)30-5-9-12(26)13(27)16(31-9)23-7-21-11-14(19-6-20-15(11)23)22-8-1-2-29-4-8/h6-9,12-13,16,26-27H,1-5H2,(H,18,28)(H,24,25)(H,19,20,22)/t8-,9-,12-,13-,16-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid has a molecular weight of 438.40 g/mol, XLogP of -1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid is sourced from PubChem (CID 20592011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).