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

C25H23N5O6 — CID 57327207

IUPACbenzyl 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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21)OCc1ccccc1
InChIInChI=1S/C25H23N5O6/c31-11-17-19-20(36-24(35-19)16-9-5-2-6-10-16)23(34-17)30-14-28-18-21(26-13-27-22(18)30)29-25(32)33-12-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,31H,11-12H2,(H,26,27,29,32)/t17-,19-,20-,23-,24?/m1/s1
InChIKeyBBXLKFXBSQLRTG-LNTKWDIKSA-N
MW489.49 g/mol
LogP2.95
Rot. Bonds6

About 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

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 (PubChem CID 57327207) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID57327207
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Namebenzyl 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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21)OCc1ccccc1
InChIInChI=1S/C25H23N5O6/c31-11-17-19-20(36-24(35-19)16-9-5-2-6-10-16)23(34-17)30-14-28-18-21(26-13-27-22(18)30)29-25(32)33-12-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,31H,11-12H2,(H,26,27,29,32)/t17-,19-,20-,23-,24?/m1/s1
InChIKeyBBXLKFXBSQLRTG-LNTKWDIKSA-N
XLogP2.95
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 59658973
3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 71160331
2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 69302874
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,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
CID 59812568
[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 59834250
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 171428849
3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 11962382
[(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 58735006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BBXLKFXBSQLRTG-LNTKWDIKSA-N. The full InChI is InChI=1S/C25H23N5O6/c31-11-17-19-20(36-24(35-19)16-9-5-2-6-10-16)23(34-17)30-14-28-18-21(26-13-27-22(18)30)29-25(32)33-12-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,31H,11-12H2,(H,26,27,29,32)/t17-,19-,20-,23-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57327207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).