[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol

C22H26N6O4 — CID 46948454

IUPAC[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1
InChIInChI=1S/C22H26N6O4/c29-10-16-8-27(7-14-4-5-17-18(6-14)31-13-30-17)9-19(32-16)28-12-25-20-21(23-11-24-22(20)28)26-15-2-1-3-15/h4-6,11-12,15-16,19,29H,1-3,7-10,13H2,(H,23,24,26)/t16-,19+/m0/s1
InChIKeyMVKIDOQJTAHSLC-QFBILLFUSA-N
MW438.49 g/mol
LogP1.91
Rot. Bonds6

About [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol

[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol (PubChem CID 46948454) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol
PubChem CID46948454
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1
InChIInChI=1S/C22H26N6O4/c29-10-16-8-27(7-14-4-5-17-18(6-14)31-13-30-17)9-19(32-16)28-12-25-20-21(23-11-24-22(20)28)26-15-2-1-3-15/h4-6,11-12,15-16,19,29H,1-3,7-10,13H2,(H,23,24,26)/t16-,19+/m0/s1
InChIKeyMVKIDOQJTAHSLC-QFBILLFUSA-N
XLogP1.91
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
CID 46942807
[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
CID 46943152
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
4-[(3aR,6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenol
CID 71094087
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol (CID 46948454) is [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol is OC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1.
What is the InChIKey of [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol?
The InChIKey is MVKIDOQJTAHSLC-QFBILLFUSA-N. The full InChI is InChI=1S/C22H26N6O4/c29-10-16-8-27(7-14-4-5-17-18(6-14)31-13-30-17)9-19(32-16)28-12-25-20-21(23-11-24-22(20)28)26-15-2-1-3-15/h4-6,11-12,15-16,19,29H,1-3,7-10,13H2,(H,23,24,26)/t16-,19+/m0/s1.
What are the key properties of [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol?
[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol has a molecular weight of 438.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 46948454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).