[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C19H19N5O4 — CID 170896648

IUPAC[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIInChI=1S/C19H19N5O4/c20-17-14-18(22-9-21-17)24(10-23-14)19-16-15(12(8-25)26-19)27-13(28-16)7-6-11-4-2-1-3-5-11/h1-7,9-10,12-13,15-16,19,25H,8H2,(H2,20,21,22)/b7-6+/t12-,13+,15-,16-,19-/m1/s1
InChIKeyFEKMTCKNDJQGCB-AZXOCPPLSA-N
MW381.39 g/mol
LogP1.12
Rot. Bonds4

About [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 170896648) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID170896648
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIInChI=1S/C19H19N5O4/c20-17-14-18(22-9-21-17)24(10-23-14)19-16-15(12(8-25)26-19)27-13(28-16)7-6-11-4-2-1-3-5-11/h1-7,9-10,12-13,15-16,19,25H,8H2,(H2,20,21,22)/b7-6+/t12-,13+,15-,16-,19-/m1/s1
InChIKeyFEKMTCKNDJQGCB-AZXOCPPLSA-N
XLogP1.12
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
CID 176801448
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(3aS,4S,6S,6aS)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 23877788
[(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 89358884
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid
CID 91528267
ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 59658937
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 170896648) is [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.
What is the InChIKey of [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is FEKMTCKNDJQGCB-AZXOCPPLSA-N. The full InChI is InChI=1S/C19H19N5O4/c20-17-14-18(22-9-21-17)24(10-23-14)19-16-15(12(8-25)26-19)27-13(28-16)7-6-11-4-2-1-3-5-11/h1-7,9-10,12-13,15-16,19,25H,8H2,(H2,20,21,22)/b7-6+/t12-,13+,15-,16-,19-/m1/s1.
What are the key properties of [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 381.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 170896648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).