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

C22H25N5O5 — CID 71094087

IUPAC4-[(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
SMILESOC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]2OC(c3ccc(O)cc3)O[C@H]12
InChIInChI=1S/C22H25N5O5/c28-9-15-17-18(32-22(31-17)12-5-7-14(29)8-6-12)21(30-15)27-11-25-16-19(23-10-24-20(16)27)26-13-3-1-2-4-13/h5-8,10-11,13,15,17-18,21-22,28-29H,1-4,9H2,(H,23,24,26)/t15-,17-,18-,21?,22?/m1/s1
InChIKeyVMONQKSSXFODMB-VVAUGKOFSA-N
MW439.47 g/mol
LogP2.26
Rot. Bonds5

About 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

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 (PubChem CID 71094087) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID71094087
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name4-[(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
SMILESOC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]2OC(c3ccc(O)cc3)O[C@H]12
InChIInChI=1S/C22H25N5O5/c28-9-15-17-18(32-22(31-17)12-5-7-14(29)8-6-12)21(30-15)27-11-25-16-19(23-10-24-20(16)27)26-13-3-1-2-4-13/h5-8,10-11,13,15,17-18,21-22,28-29H,1-4,9H2,(H,23,24,26)/t15-,17-,18-,21?,22?/m1/s1
InChIKeyVMONQKSSXFODMB-VVAUGKOFSA-N
XLogP2.26
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(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
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,3R,4R,5S)-4-azido-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 10832358
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]2OC(c3ccc(O)cc3)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is VMONQKSSXFODMB-VVAUGKOFSA-N. The full InChI is InChI=1S/C22H25N5O5/c28-9-15-17-18(32-22(31-17)12-5-7-14(29)8-6-12)21(30-15)27-11-25-16-19(23-10-24-20(16)27)26-13-3-1-2-4-13/h5-8,10-11,13,15,17-18,21-22,28-29H,1-4,9H2,(H,23,24,26)/t15-,17-,18-,21?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71094087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).